GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_cc-pVQZ_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308206
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Minimum
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: -535.343926920 Eh
Zero-point correction 0.148872 Eh
Thermal correction to Energy 0.158625 Eh
Thermal correction to Enthalpy 0.159569 Eh
Thermal correction to Gibbs Free Energy 0.113769 Eh
Sum of electronic and zero-point Energies -535.195055 Eh
Sum of electronic and thermal Energies -535.185302 Eh
Sum of electronic and thermal Enthalpies -535.184358 Eh
Sum of electronic and thermal Free Energies -535.230158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4611 0.1376 0.0004 2.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5184 -58.3371 -65.7839 -13.9967 0.0017 0.0029

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