GENERAL INFO

Title: /PBE1PBE-D3(BJ)_BS1_optimized_structures ga_p0_dmad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194220
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C6H6O4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -532.495048833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5902 -2.3848 0.0357 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1124 -60.9727 -56.7783 -5.7559 -11.2801 1.4503

JOB |

Energies

Energy Value Units
SCF Done: -532.495048833 Eh
Zero-point correction 0.116319 Eh
Thermal correction to Energy 0.127294 Eh
Thermal correction to Enthalpy 0.128238 Eh
Thermal correction to Gibbs Free Energy 0.077578 Eh
Sum of electronic and zero-point Energies -532.378729 Eh
Sum of electronic and thermal Energies -532.367755 Eh
Sum of electronic and thermal Enthalpies -532.366811 Eh
Sum of electronic and thermal Free Energies -532.417471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5902 -2.3848 0.0357 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1124 -60.9727 -56.7783 -5.7560 -11.2801 1.4503

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