GENERAL INFO

Title: 000187824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 4 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: -2144.77331823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3364 -91.1782 -81.8700 -0.4840 7.6190 0.6075

JOB |

Energies

Energy Value Units
SCF Done: -2144.77324116 Eh
Zero-point correction 0.080586 Eh
Thermal correction to Energy 0.090716 Eh
Thermal correction to Enthalpy 0.091660 Eh
Thermal correction to Gibbs Free Energy 0.043156 Eh
Sum of electronic and zero-point Energies -2144.692656 Eh
Sum of electronic and thermal Energies -2144.682525 Eh
Sum of electronic and thermal Enthalpies -2144.681581 Eh
Sum of electronic and thermal Free Energies -2144.730085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8934 -90.7580 -81.7330 -0.5015 7.1775 -2.2953

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