GENERAL INFO

Title: /Vanillin_benchmark Vanillin_(freq)_-_PBE0_6-311++G(2d,2p)_-_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308195
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: C8H8O3
Calculation type: Single point Minimum
Method(s): RPBE1PBE
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: -534.883787893 Eh
Zero-point correction 0.147843 Eh
Thermal correction to Energy 0.157731 Eh
Thermal correction to Enthalpy 0.158675 Eh
Thermal correction to Gibbs Free Energy 0.112547 Eh
Sum of electronic and zero-point Energies -534.735945 Eh
Sum of electronic and thermal Energies -534.726057 Eh
Sum of electronic and thermal Enthalpies -534.725112 Eh
Sum of electronic and thermal Free Energies -534.771241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8408 0.1227 0.0001 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0655 -58.0606 -65.7683 -14.1710 0.0013 0.0029

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