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## Calculation of Dihedral Angle Using different Basises

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**Dihedral angle**• The angle created by two intersecting planes**Importance of dihedral angle**Conformation**Molecule of Interest**C14H20N2**1. Change in dihedral angle**Minimal basis HF 139.95**6-21 G HF**120.60**6-31G* HF**116.34**6-31G** HF**116.11**6-31+G* HF**118.50**Comparison**Dihedral angle Basis set**116.11**139.95 Minimal basis HF 6-31G****HOMO**LUMO Minimal basis 6-31G****Density distribution on HOMO and LUMO**HOMO LUMO Minimal basis 6-31G****2.HOMO LUMO ENERGY GAP**Energy Gap (eV) Dihedral Angle**Conclusions**1. Dihedral angle became defined with better basis sets. 2. Change in dihedral angle effects the HOMO - LUMO gap of the molecule.**Reference**1.http://www.structuralbioinformatics.com/chapter7.shtml 2.http://www.cartage.org.lb/en/themes/Sciences/Chemistry/Org anicchemistry/Common/Common.htm. 3. Organic Chemistry, William H. Brown, Christopher S., Foote Brent L. Iverson 4. A brief guide to Molecular Mechanics and Quantum Chemical calculations , warren J. Hehre, Jianguo Yu, Philip E. Klunzinger, Liang Lou.