GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06-2X_6-311G(d,p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308202
Program: Gaussian 16 ES64L-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: -535.248434127 Eh
Zero-point correction 0.148730 Eh
Thermal correction to Energy 0.158530 Eh
Thermal correction to Enthalpy 0.159474 Eh
Thermal correction to Gibbs Free Energy 0.113594 Eh
Sum of electronic and zero-point Energies -535.099704 Eh
Sum of electronic and thermal Energies -535.089904 Eh
Sum of electronic and thermal Enthalpies -535.088960 Eh
Sum of electronic and thermal Free Energies -535.134840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2556 0.3165 0.0012 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4572 -57.7623 -65.9525 -14.0246 0.0014 0.0040

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