GENERAL INFO

Title: 000198159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 8 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: -4287.92217814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9791 -0.0046 -2.6533 3.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9810 -182.4776 -175.2055 -0.0204 -11.9247 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -4287.92215874 Eh
Zero-point correction 0.108218 Eh
Thermal correction to Energy 0.130394 Eh
Thermal correction to Enthalpy 0.131338 Eh
Thermal correction to Gibbs Free Energy 0.053810 Eh
Sum of electronic and zero-point Energies -4287.813941 Eh
Sum of electronic and thermal Energies -4287.791765 Eh
Sum of electronic and thermal Enthalpies -4287.790821 Eh
Sum of electronic and thermal Free Energies -4287.868349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8179 0.0012 -2.8239 3.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6698 -182.4775 -172.6602 -0.0052 13.0169 -0.0041

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