GENERAL INFO

Title: 000071601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46317
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: -231.907540049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6347 -30.6327 -40.1374 -0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -231.907540334 Eh
Zero-point correction 0.098661 Eh
Thermal correction to Energy 0.103130 Eh
Thermal correction to Enthalpy 0.104074 Eh
Thermal correction to Gibbs Free Energy 0.071122 Eh
Sum of electronic and zero-point Energies -231.808880 Eh
Sum of electronic and thermal Energies -231.804410 Eh
Sum of electronic and thermal Enthalpies -231.803466 Eh
Sum of electronic and thermal Free Energies -231.836418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6331 -30.6339 -40.1375 0.0003 0.0000 0.0000

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