GENERAL INFO

Title: 000014505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9276
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: -382.177995859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1042 1.8817 0.0008 3.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2823 -45.8904 -47.8854 6.0790 0.0028 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -382.177997605 Eh
Zero-point correction 0.104540 Eh
Thermal correction to Energy 0.111928 Eh
Thermal correction to Enthalpy 0.112873 Eh
Thermal correction to Gibbs Free Energy 0.072285 Eh
Sum of electronic and zero-point Energies -382.073457 Eh
Sum of electronic and thermal Energies -382.066069 Eh
Sum of electronic and thermal Enthalpies -382.065125 Eh
Sum of electronic and thermal Free Energies -382.105713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0786 -1.9232 0.0008 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6725 -46.2076 -47.8855 6.0259 -0.0027 0.0009

Report data Creative Commons License
This HTML file Creative Commons License