GENERAL INFO

Title: 000139185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71464
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: -463.797484470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3254 0.0621 -0.0002 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0694 -62.9341 -77.0054 0.5660 0.0018 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -463.797487519 Eh
Zero-point correction 0.198218 Eh
Thermal correction to Energy 0.208682 Eh
Thermal correction to Enthalpy 0.209626 Eh
Thermal correction to Gibbs Free Energy 0.162598 Eh
Sum of electronic and zero-point Energies -463.599269 Eh
Sum of electronic and thermal Energies -463.588805 Eh
Sum of electronic and thermal Enthalpies -463.587861 Eh
Sum of electronic and thermal Free Energies -463.634889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3258 -0.0445 0.0001 2.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6656 -62.9239 -77.0054 0.5314 0.0001 -0.0002

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