GENERAL INFO

Title: 000011386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12
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: -463.852823449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0695 0.0000 -0.0001 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3507 -63.3039 -76.7381 0.0000 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -463.852823444 Eh
Zero-point correction 0.199550 Eh
Thermal correction to Energy 0.209760 Eh
Thermal correction to Enthalpy 0.210704 Eh
Thermal correction to Gibbs Free Energy 0.164432 Eh
Sum of electronic and zero-point Energies -463.653273 Eh
Sum of electronic and thermal Energies -463.643063 Eh
Sum of electronic and thermal Enthalpies -463.642119 Eh
Sum of electronic and thermal Free Energies -463.688392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0695 0.0000 0.0001 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5866 -63.3039 -76.7381 0.0000 0.0005 -0.0002

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