GENERAL INFO

Title: 000140852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73811
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: -463.733351956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0917 0.0000 0.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3471 -64.8177 -73.7126 -0.0001 -3.7213 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -463.733357578 Eh
Zero-point correction 0.199283 Eh
Thermal correction to Energy 0.208643 Eh
Thermal correction to Enthalpy 0.209588 Eh
Thermal correction to Gibbs Free Energy 0.164136 Eh
Sum of electronic and zero-point Energies -463.534075 Eh
Sum of electronic and thermal Energies -463.524714 Eh
Sum of electronic and thermal Enthalpies -463.523770 Eh
Sum of electronic and thermal Free Energies -463.569221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0918 0.0000 0.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2250 -64.8173 -73.8349 0.0000 3.6301 0.0000

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