GENERAL INFO

Title: 000139150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6
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: -231.764019216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9165 0.3360 -0.0055 0.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9432 -32.4664 -36.6377 0.5650 0.0046 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -231.764018978 Eh
Zero-point correction 0.092049 Eh
Thermal correction to Energy 0.099580 Eh
Thermal correction to Enthalpy 0.100524 Eh
Thermal correction to Gibbs Free Energy 0.059631 Eh
Sum of electronic and zero-point Energies -231.671970 Eh
Sum of electronic and thermal Energies -231.664439 Eh
Sum of electronic and thermal Enthalpies -231.663495 Eh
Sum of electronic and thermal Free Energies -231.704388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9084 0.3575 -0.0055 0.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1248 -32.4834 -36.6376 0.4891 0.0044 0.0051

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