GENERAL INFO

Title: 000012097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6656
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: -382.176692636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0588 -0.2216 -0.0013 5.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0811 -41.8790 -47.6670 -1.2134 0.0091 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -382.176693605 Eh
Zero-point correction 0.104480 Eh
Thermal correction to Energy 0.111927 Eh
Thermal correction to Enthalpy 0.112871 Eh
Thermal correction to Gibbs Free Energy 0.072493 Eh
Sum of electronic and zero-point Energies -382.072214 Eh
Sum of electronic and thermal Energies -382.064766 Eh
Sum of electronic and thermal Enthalpies -382.063822 Eh
Sum of electronic and thermal Free Energies -382.104201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0535 0.3206 -0.0013 5.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5157 -41.8116 -47.6669 -1.1880 -0.0093 -0.0008

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