GENERAL INFO

Title: 000134705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72337
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: -4287.89872883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0557 -1.1994 -1.9494 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7696 -176.4795 -180.8186 1.8713 2.2299 5.3079

JOB |

Energies

Energy Value Units
SCF Done: -4287.89872369 Eh
Zero-point correction 0.107950 Eh
Thermal correction to Energy 0.129930 Eh
Thermal correction to Enthalpy 0.130874 Eh
Thermal correction to Gibbs Free Energy 0.052578 Eh
Sum of electronic and zero-point Energies -4287.790774 Eh
Sum of electronic and thermal Energies -4287.768794 Eh
Sum of electronic and thermal Enthalpies -4287.767850 Eh
Sum of electronic and thermal Free Energies -4287.846146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1745 -1.9120 1.0406 3.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2767 -180.0780 -177.0986 3.1425 -2.3388 -5.7111

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