GENERAL INFO

Title: 000053037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 6
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: -3218.89520653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 -0.0004 0.0000 1.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1231 -150.7362 -146.1861 0.0026 0.0001 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -3218.89520653 Eh
Zero-point correction 0.119674 Eh
Thermal correction to Energy 0.136858 Eh
Thermal correction to Enthalpy 0.137802 Eh
Thermal correction to Gibbs Free Energy 0.070401 Eh
Sum of electronic and zero-point Energies -3218.775532 Eh
Sum of electronic and thermal Energies -3218.758349 Eh
Sum of electronic and thermal Enthalpies -3218.757405 Eh
Sum of electronic and thermal Free Energies -3218.824805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 0.0001 0.0000 1.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2397 -150.7362 -146.1861 -0.0008 0.0000 0.0037

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