GENERAL INFO

Title: 8_Me_2_MeQuinolinium_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285466
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H12N
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.408177
C1 C2 1.372974
C1 H7 1.082918
C2 C21 1.501466
C2 C3 1.409984
C3 C4 1.406837
C3 N14 1.374585
C4 C5 1.411286
C4 C8 1.411154
C5 C6 1.363912
C5 H9 1.082054
C6 H20 1.081458
C8 C10 1.368078
C8 H12 1.083464
C10 C11 1.398207
C10 H13 1.080463
C11 C16 1.489577
C11 N14 1.328443
N14 H15 1.010937
C16 H17 1.090234
C16 H18 1.090220
C16 H19 1.088503
C21 H23 1.093098
C21 H22 1.093098
C21 H24 1.086945

Total SCF energy

Value Units
Total Energy -480.98080069 Eh
Nuclear Repulsion 658.76474338 Eh
Electronic Energy -1139.74554407 Eh
One Electron Energy -1940.42655240 Eh
Two Electron Energy 800.68100833 Eh
Potential Energy -959.33359518 Eh
Kinetic Energy 478.35279449 Eh
Virial Ratio 2.00549387
Dispersion correction -0.007987219 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.47247 -2.31853 1.15394
y 5.76013 -5.36632 0.39380
z 0.00057 -0.00044 0.00013
μ [Debye] 3.09918

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -480.98080069 Eh
Final Single Point Energy -480.9902898
Nuclear Repulsion 658.76474338 Eh
Zero point vibrational energy 0.20652045 Eh
Dispersion correction -0.007987219 Eh
Total enthalpy -480.77258153 Eh
Final Gibbs free energy -480.81898492 Eh

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