GENERAL INFO

Title: 000192860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114399
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: -463.760999651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2336 -0.0835 -0.0357 0.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9931 -62.7607 -76.9083 -0.2314 -2.1603 -0.0918

JOB |

Energies

Energy Value Units
SCF Done: -463.760989236 Eh
Zero-point correction 0.195692 Eh
Thermal correction to Energy 0.207119 Eh
Thermal correction to Enthalpy 0.208063 Eh
Thermal correction to Gibbs Free Energy 0.158587 Eh
Sum of electronic and zero-point Energies -463.565297 Eh
Sum of electronic and thermal Energies -463.553871 Eh
Sum of electronic and thermal Enthalpies -463.552926 Eh
Sum of electronic and thermal Free Energies -463.602402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2162 0.1243 -0.0255 0.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7379 -62.8442 -77.0949 0.2450 1.1686 -1.0894

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