GENERAL INFO

Title: 000269162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12ClN
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: -978.510524350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3645 -3.1535 0.0000 4.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5868 -79.8551 -92.4091 -5.8602 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -978.510467511 Eh
Zero-point correction 0.205458 Eh
Thermal correction to Energy 0.218493 Eh
Thermal correction to Enthalpy 0.219437 Eh
Thermal correction to Gibbs Free Energy 0.166022 Eh
Sum of electronic and zero-point Energies -978.305010 Eh
Sum of electronic and thermal Energies -978.291975 Eh
Sum of electronic and thermal Enthalpies -978.291031 Eh
Sum of electronic and thermal Free Energies -978.344446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9228 -2.4232 0.0000 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9769 -78.1886 -92.4079 2.4912 0.0000 -0.0002

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