GENERAL INFO

Title: /high-field_ESIneg Vanillin_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495232
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C8H7O3
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
O1 C4 1.382139
O1 C11 1.410593
O2 C7 1.248646
O3 C10 1.223439
C4 C7 1.454996
C4 C6 1.364047
C5 C8 1.408032
C5 C10 1.434134
C5 C6 1.411144
C6 H12 1.086986
C7 C9 1.445269
C8 H13 1.084901
C8 C9 1.365830
C9 H14 1.084668
C10 H15 1.115513
C11 H17 1.098045
C11 H16 1.091295
C11 H18 1.091073

Total SCF energy

Value Units
Total Energy -534.82277229452598 Eh
Nuclear Repulsion 568.59794254293445 Eh
Electronic Energy -1103.42071350086508 Eh
One Electron Energy -1869.04389970223997 Eh
Two Electron Energy 765.62318620137489 Eh
Potential Energy -1067.50605418224859 Eh
Kinetic Energy 532.68328188772273 Eh
Virial Ratio 2.00401643993636

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 4.263664352 -3.736240088 0.527424264
y -2.789757958 1.771258541 -1.018499417
z 2.408393711 -2.037867388 0.370526323
μ [Debye] 3.063691426

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -534.82277229 Eh
Dispersion correction -0.00558692 Eh
Final Single Point Energy -534.83041664 Eh
Nuclear Repulsion 568.59794254 Eh
Zero point vibrational energy 0.13449602 Eh
Total enthalpy -534.68531359 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01164847 Eh
Rotational entropy 0.0143519 Eh
Translational entropy 0.01945622 Eh
Final entropy 0.0454566 Eh
Final Gibbs free energy -534.73077019 Eh

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