GENERAL INFO

Title: 000084443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 2
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: -382.091773012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9984 1.6378 -0.0170 1.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0422 -50.3611 -45.2366 -7.3544 0.2773 -1.6390

JOB |

Energies

Energy Value Units
SCF Done: -382.091774420 Eh
Zero-point correction 0.100986 Eh
Thermal correction to Energy 0.109779 Eh
Thermal correction to Enthalpy 0.110723 Eh
Thermal correction to Gibbs Free Energy 0.066352 Eh
Sum of electronic and zero-point Energies -381.990789 Eh
Sum of electronic and thermal Energies -381.981996 Eh
Sum of electronic and thermal Enthalpies -381.981052 Eh
Sum of electronic and thermal Free Energies -382.025422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9941 -1.6373 0.1013 1.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2292 -50.4379 -45.1491 7.5226 -0.2927 -1.2358

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