GENERAL INFO

Title: 000138432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72126
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: -463.733091206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.5061 0.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9011 -65.1123 -73.4602 -0.9631 -0.0003 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -463.733077630 Eh
Zero-point correction 0.198456 Eh
Thermal correction to Energy 0.207914 Eh
Thermal correction to Enthalpy 0.208858 Eh
Thermal correction to Gibbs Free Energy 0.164295 Eh
Sum of electronic and zero-point Energies -463.534622 Eh
Sum of electronic and thermal Energies -463.525164 Eh
Sum of electronic and thermal Enthalpies -463.524220 Eh
Sum of electronic and thermal Free Energies -463.568782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.5060 0.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9384 -65.0751 -73.5070 -0.9269 -0.0002 0.0012

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