GENERAL INFO

Title: 000011326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7309
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: -463.852502137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5413 -0.5085 -0.0087 0.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9902 -62.7963 -76.6655 -0.2970 -0.1057 0.3091

JOB |

Energies

Energy Value Units
SCF Done: -463.852500722 Eh
Zero-point correction 0.199483 Eh
Thermal correction to Energy 0.209855 Eh
Thermal correction to Enthalpy 0.210799 Eh
Thermal correction to Gibbs Free Energy 0.163924 Eh
Sum of electronic and zero-point Energies -463.653017 Eh
Sum of electronic and thermal Energies -463.642646 Eh
Sum of electronic and thermal Enthalpies -463.641702 Eh
Sum of electronic and thermal Free Energies -463.688577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5452 0.5044 -0.0008 0.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0378 -62.8599 -76.6729 -0.3661 0.0021 0.0032

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