GENERAL INFO

Title: 000061222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44972
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: -231.798982608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0215 -0.0001 0.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2763 -32.2971 -40.1764 -0.0002 -0.0066 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -231.798982607 Eh
Zero-point correction 0.093008 Eh
Thermal correction to Energy 0.099943 Eh
Thermal correction to Enthalpy 0.100887 Eh
Thermal correction to Gibbs Free Energy 0.061981 Eh
Sum of electronic and zero-point Energies -231.705974 Eh
Sum of electronic and thermal Energies -231.699040 Eh
Sum of electronic and thermal Enthalpies -231.698095 Eh
Sum of electronic and thermal Free Energies -231.737002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0215 0.0001 0.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2763 -32.3002 -40.1764 0.0000 -0.0020 -0.0001

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