GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_OPBE_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308191
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Minimum
Method(s): ROPBE
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: -535.239259113 Eh
Zero-point correction 0.144237 Eh
Thermal correction to Energy 0.154442 Eh
Thermal correction to Enthalpy 0.155386 Eh
Thermal correction to Gibbs Free Energy 0.108576 Eh
Sum of electronic and zero-point Energies -535.095022 Eh
Sum of electronic and thermal Energies -535.084817 Eh
Sum of electronic and thermal Enthalpies -535.083873 Eh
Sum of electronic and thermal Free Energies -535.130683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3207 0.1761 -0.0007 3.3254

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2664 -57.5014 -65.0411 -13.3827 0.0003 0.0010

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