GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_M06_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308196
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Structure
Method(s): RM06
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: -535.147094840 Eh
Zero-point correction 0.146626 Eh
Thermal correction to Energy 0.156480 Eh
Thermal correction to Enthalpy 0.157424 Eh
Thermal correction to Gibbs Free Energy 0.111417 Eh
Sum of electronic and zero-point Energies -535.000469 Eh
Sum of electronic and thermal Energies -534.990615 Eh
Sum of electronic and thermal Enthalpies -534.989671 Eh
Sum of electronic and thermal Free Energies -535.035678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8565 0.1083 0.0007 2.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6514 -58.7727 -65.6220 -14.0998 0.0011 0.0039

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