GENERAL INFO

Title: 000138994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71626
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: -463.811476985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7909 -0.0001 -0.4299 0.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9609 -63.8523 -73.5673 0.0004 0.8615 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -463.811478922 Eh
Zero-point correction 0.202221 Eh
Thermal correction to Energy 0.210796 Eh
Thermal correction to Enthalpy 0.211740 Eh
Thermal correction to Gibbs Free Energy 0.169012 Eh
Sum of electronic and zero-point Energies -463.609258 Eh
Sum of electronic and thermal Energies -463.600683 Eh
Sum of electronic and thermal Enthalpies -463.599739 Eh
Sum of electronic and thermal Free Energies -463.642467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7952 0.0000 0.4216 0.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0586 -63.8522 -73.5746 0.0000 -0.9746 0.0001

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