GENERAL INFO

Title: 000069402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42249
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: -231.758897818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.0100 0.0010 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1261 -35.7287 -36.9456 -3.0532 -0.0197 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -231.758901956 Eh
Zero-point correction 0.092198 Eh
Thermal correction to Energy 0.099203 Eh
Thermal correction to Enthalpy 0.100147 Eh
Thermal correction to Gibbs Free Energy 0.061697 Eh
Sum of electronic and zero-point Energies -231.666704 Eh
Sum of electronic and thermal Energies -231.659699 Eh
Sum of electronic and thermal Enthalpies -231.658755 Eh
Sum of electronic and thermal Free Energies -231.697205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -0.0100 0.0010 0.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0396 -35.8151 -36.9456 -2.9860 0.0201 -0.0020

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