GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-31G_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308199
Program: Gaussian 16 EM64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -534.945223268 Eh
Zero-point correction 0.150075 Eh
Thermal correction to Energy 0.159778 Eh
Thermal correction to Enthalpy 0.160722 Eh
Thermal correction to Gibbs Free Energy 0.114991 Eh
Sum of electronic and zero-point Energies -534.795148 Eh
Sum of electronic and thermal Energies -534.785446 Eh
Sum of electronic and thermal Enthalpies -534.784502 Eh
Sum of electronic and thermal Free Energies -534.830232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 0.4268 0.0017 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2673 -58.2255 -65.5420 -16.3629 0.0002 0.0050

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