GENERAL INFO

Title: 000143320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75699
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: -463.736308032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 0.1083 0.2836 0.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4212 -68.3574 -70.1359 -0.6080 -0.6381 2.0966

JOB |

Energies

Energy Value Units
SCF Done: -463.736325548 Eh
Zero-point correction 0.199691 Eh
Thermal correction to Energy 0.208665 Eh
Thermal correction to Enthalpy 0.209609 Eh
Thermal correction to Gibbs Free Energy 0.165913 Eh
Sum of electronic and zero-point Energies -463.536635 Eh
Sum of electronic and thermal Energies -463.527661 Eh
Sum of electronic and thermal Enthalpies -463.526717 Eh
Sum of electronic and thermal Free Energies -463.570412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2895 -0.1268 -0.2798 0.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3902 -68.2188 -70.3104 0.5958 0.6547 1.9990

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