GENERAL INFO

Title: 000042671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 2
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: -3367.95496711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 1.7002 0.0000 1.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8631 -156.7606 -154.9599 1.6258 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3367.95496705 Eh
Zero-point correction 0.105748 Eh
Thermal correction to Energy 0.123868 Eh
Thermal correction to Enthalpy 0.124812 Eh
Thermal correction to Gibbs Free Energy 0.057177 Eh
Sum of electronic and zero-point Energies -3367.849219 Eh
Sum of electronic and thermal Energies -3367.831099 Eh
Sum of electronic and thermal Enthalpies -3367.830155 Eh
Sum of electronic and thermal Free Energies -3367.897790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9599 1.7112 0.0000 1.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7219 -156.1513 -154.9599 1.9443 -0.0002 0.0000

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