GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_aug-cc-pVTZ_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308207
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: -535.318236315 Eh
Zero-point correction 0.148770 Eh
Thermal correction to Energy 0.158525 Eh
Thermal correction to Enthalpy 0.159469 Eh
Thermal correction to Gibbs Free Energy 0.113671 Eh
Sum of electronic and zero-point Energies -535.169467 Eh
Sum of electronic and thermal Energies -535.159711 Eh
Sum of electronic and thermal Enthalpies -535.158767 Eh
Sum of electronic and thermal Free Energies -535.204565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4484 0.1156 0.0004 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0959 -58.4570 -65.9885 -14.2684 0.0015 0.0027

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