1 / 13

Optimization and Analysis of Vinylidene Transition State Using Gaussian 03

This report illustrates the optimization and vibrational analysis of the vinylidene transition state using Gaussian 03 software (Rev B, 2003). The computation employed the B3LYP/6-31G(d) basis set. We achieved convergence, confirming a stationary point with detailed parameters for the transition state and products, including energy changes, frequencies, and geometrical configurations. Key outputs, such as vibrational modes, IR intensities, and thermal corrections, were also extracted, providing insights into the thermodynamic characteristics of the reaction pathway.

adelie
Télécharger la présentation

Optimization and Analysis of Vinylidene Transition State Using Gaussian 03

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Buen titulo… Suspenso!

  2. ********************************************* Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 19-Jun-2004 ********************************************* %Chk=vinylideneTSNew.chk Default route: MaxDisk=2000MB ------------------------------ # B3LYP/6-31G(d) Opt=QST2 Freq

  3. VinylideneTS, see JACS 114, 6133 (1992) --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0.94952 0.01413 0.00488 C 0 -0.38734 0.00424 0.00429 H 0 -0.9518 0.94833 -0.00459 H 0 -0.93906 -0.9474 0.00487 ------- Product ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 0.60596 0.00449 0.00026 C 0 -0.60599 -0.00449 -0.00028 H 0 1.69591 0.01254 0.00073 H 0 -1.69592 -0.01254 -0.00075

  4. Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-1.730740D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2565 1.3369 1.212 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.3788 1.1 2.302 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0753 1.1 1.09 -DE/DX = 0.0 ! ! R4 R(1,3) 1.2133 2.1185 1.09 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 54.5906 120.4497 0.0003 -DE/DX = 0.0 ! ! A2 A(1,2,4) 178.4698 120.5266 179.9993 -DE/DX = -0.0001 ! ! A3 A(3,2,4) 126.9396 119.0221 179.9996 -DE/DX = 0.0001

  5. MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Jun 19 09:42:05 2004. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq

  6. ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6422340 0.8173257 6.6127177 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -950.1304 575.8599 922.3294 Red. masses -- 1.1418 1.3226 1.2867 Frc consts -- 0.6073 0.2584 0.6449 IR Inten -- 11.1364 81.4855 29.6095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.00 0.00 0.07 0.01 -0.07 0.00 2 6 -0.03 0.07 0.00 0.00 0.00 -0.15 -0.01 0.14 0.00 3 1 0.99 -0.07 0.00 0.00 0.00 0.03 -0.09 0.07 0.00 4 1 -0.03 0.06 0.00 0.00 0.00 0.99 0.03 -0.98 0.00

  7. Vibrational temperatures: 828.53 1327.02 2682.94 3604.69 4880.73 (Kelvin) Zero-point correction= 0.021097 (Hartree/Particle) Thermal correction to Energy= 0.024154 Thermal correction to Enthalpy= 0.025098 Thermal correction to Gibbs Free Energy= -0.000183 Sum of electronic and zero-point Energies= -77.228219 Sum of electronic and thermal Energies= -77.225162 Sum of electronic and thermal Enthalpies= -77.224218 Sum of electronic and thermal Free Energies= -77.249499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.157 7.537 53.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.704 Rotational 0.889 2.981 16.881 Vibrational 13.380 1.575 0.623 Vibration 1 0.932 1.083 0.493

  8. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Jun 19 09:42:44 2004. Entering Link 1 = D:\G03W\l1.exe PID= 2264.

  9. Gaussian 03: x86-Win32-G03RevB.03 4-May-2003 19-Jun-2004 ********************************************* %Chk=vinylideneTSNew.chk Default route: MaxDisk=2000MB -------------------------------------------------- # B3LYP/6-31G(d) IRC=RCFC Geom=AllCheck Guess=Read

  10. Summary of reaction path following: (Int. Coord: Angstroms, and Degrees) ---------------------------------------------------------------------- ENERGY RX.COORD X1 Y1 Z1 1 -77.25204 -0.59869 0.61178 0.45180 0.02757 2 -77.25157 -0.49896 0.60683 0.45325 0.02682 3 -77.25103 -0.39919 0.60194 0.45425 0.02613 4 -77.25045 -0.29930 0.59734 0.45515 0.02549 5 -77.24990 -0.19932 0.59283 0.45572 0.02489 6 -77.24949 -0.09932 0.58855 0.45617 0.02432 7 -77.24932 0.00000 0.58424 0.45654 0.02376 8 -77.24952 0.09951 0.57990 0.45679 0.02322 9 -77.25014 0.19950 0.57592 0.45692 0.02273 10 -77.25118 0.29949 0.57185 0.45714 0.02222 11 -77.25267 0.39949 0.56776 0.45734 0.02171 12 -77.25456 0.49948 0.56362 0.45753 0.02119 13 -77.25683 0.59947 0.55943 0.45773 0.02067

  11. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 4 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sat Jun 19 09:47:31 2004.

More Related