GENERAL INFO

Title: 000296900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6O2
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: -382.091647266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1073 0.9207 -1.2756 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5314 -46.6967 -44.1747 -1.7172 -1.0726 3.3339

JOB |

Energies

Energy Value Units
SCF Done: -382.091659787 Eh
Zero-point correction 0.103480 Eh
Thermal correction to Energy 0.110528 Eh
Thermal correction to Enthalpy 0.111472 Eh
Thermal correction to Gibbs Free Energy 0.071699 Eh
Sum of electronic and zero-point Energies -381.988180 Eh
Sum of electronic and thermal Energies -381.981132 Eh
Sum of electronic and thermal Enthalpies -381.980188 Eh
Sum of electronic and thermal Free Energies -382.019961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0878 -1.5717 0.0903 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8905 -47.9220 -43.5517 0.3576 2.0200 2.5904

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