GENERAL INFO

Title: 000141762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73118
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: -231.765622762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4981 -0.3848 0.2891 0.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5287 -34.6917 -35.9608 0.5673 -2.4492 -0.5163

JOB |

Energies

Energy Value Units
SCF Done: -231.765624093 Eh
Zero-point correction 0.091645 Eh
Thermal correction to Energy 0.098589 Eh
Thermal correction to Enthalpy 0.099533 Eh
Thermal correction to Gibbs Free Energy 0.060831 Eh
Sum of electronic and zero-point Energies -231.673979 Eh
Sum of electronic and thermal Energies -231.667035 Eh
Sum of electronic and thermal Enthalpies -231.666091 Eh
Sum of electronic and thermal Free Energies -231.704794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5113 0.4456 -0.1400 0.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3921 -34.5729 -36.2835 -1.2012 1.9899 0.0321

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