GENERAL INFO

Title: 000136470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69586
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: -231.773938167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 0.0001 0.0000 0.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4478 -31.8962 -37.7596 -0.0001 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -231.773938168 Eh
Zero-point correction 0.095546 Eh
Thermal correction to Energy 0.099962 Eh
Thermal correction to Enthalpy 0.100907 Eh
Thermal correction to Gibbs Free Energy 0.068337 Eh
Sum of electronic and zero-point Energies -231.678392 Eh
Sum of electronic and thermal Energies -231.673976 Eh
Sum of electronic and thermal Enthalpies -231.673032 Eh
Sum of electronic and thermal Free Energies -231.705601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9547 0.0000 0.0000 0.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5402 -31.8962 -37.7596 0.0000 -0.0001 0.0006

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