GENERAL INFO

Title: 000000104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.493735183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0861 -4.1391 -1.1604 4.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0106 -56.4190 -60.2318 10.8050 -1.0914 0.1268

JOB |

Energies

Energy Value Units
SCF Done: -532.493715084 Eh
Zero-point correction 0.112893 Eh
Thermal correction to Energy 0.122162 Eh
Thermal correction to Enthalpy 0.123106 Eh
Thermal correction to Gibbs Free Energy 0.076730 Eh
Sum of electronic and zero-point Energies -532.380822 Eh
Sum of electronic and thermal Energies -532.371553 Eh
Sum of electronic and thermal Enthalpies -532.370609 Eh
Sum of electronic and thermal Free Energies -532.416985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9177 4.3336 -0.6115 4.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3417 -57.2180 -60.3171 10.8470 2.0590 -0.3049

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