GENERAL INFO

Title: 6_OMe_2_MeQuinolinium_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285476
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H12NO
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 1.421772
C1 C2 1.359614
C1 H7 1.081903
C2 C3 1.406000
C2 H8 1.083012
C3 C4 1.404421
C3 N15 1.370780
C4 C9 1.412703
C4 C5 1.410996
C5 C6 1.374585
C5 H10 1.080206
C6 O21 1.330442
C9 C11 1.367926
C9 H13 1.083302
C11 C12 1.398971
C11 H14 1.080587
C12 C16 1.490042
C12 N15 1.328026
N15 H20 1.011011
C16 H17 1.090174
C16 H18 1.090162
C16 H19 1.088629
O21 C22 1.420939
C22 H25 1.091962
C22 H24 1.091962
C22 H23 1.084940

Total SCF energy

Value Units
Total Energy -556.20015180 Eh
Nuclear Repulsion 747.13071348 Eh
Electronic Energy -1303.33086528 Eh
One Electron Energy -2219.50633350 Eh
Two Electron Energy 916.17546822 Eh
Potential Energy -1109.48868001 Eh
Kinetic Energy 553.28852821 Eh
Virial Ratio 2.00526240
Dispersion correction -0.008149776 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.28781 -1.31241 1.97541
y -2.73182 2.61191 -0.11991
z 0.00019 -0.00015 0.00003
μ [Debye] 5.03033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.2001518 Eh
Final Single Point Energy -556.21006419
Nuclear Repulsion 747.13071348 Eh
Zero point vibrational energy 0.21141261 Eh
Dispersion correction -0.008149776 Eh
Total enthalpy -555.98651177 Eh
Final Gibbs free energy -556.03505886 Eh

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