GENERAL INFO

Title: 000136323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69718
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: -231.853042094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6755 0.0000 -0.0001 0.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3945 -31.7227 -40.3686 -0.0001 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -231.853042096 Eh
Zero-point correction 0.096343 Eh
Thermal correction to Energy 0.101349 Eh
Thermal correction to Enthalpy 0.102293 Eh
Thermal correction to Gibbs Free Energy 0.068327 Eh
Sum of electronic and zero-point Energies -231.756699 Eh
Sum of electronic and thermal Energies -231.751693 Eh
Sum of electronic and thermal Enthalpies -231.750749 Eh
Sum of electronic and thermal Free Energies -231.784715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6755 0.0000 0.0001 0.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4311 -31.7227 -40.3686 0.0000 0.0000 0.0002

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