GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_PBE_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308190
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Minimum
Method(s): RPBEPBE
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: -534.867301643 Eh
Zero-point correction 0.142423 Eh
Thermal correction to Energy 0.152597 Eh
Thermal correction to Enthalpy 0.153541 Eh
Thermal correction to Gibbs Free Energy 0.106871 Eh
Sum of electronic and zero-point Energies -534.724879 Eh
Sum of electronic and thermal Energies -534.714705 Eh
Sum of electronic and thermal Enthalpies -534.713761 Eh
Sum of electronic and thermal Free Energies -534.760431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2011 0.1813 0.0005 3.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1362 -58.5842 -66.1939 -13.8918 -0.0009 0.0024

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