GENERAL INFO

Title: 000243599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl4O2
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: -2144.76700275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2481 0.5363 -2.4768 2.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7243 -91.9378 -82.7541 -3.1621 3.8790 1.8836

JOB |

Energies

Energy Value Units
SCF Done: -2144.76700435 Eh
Zero-point correction 0.080024 Eh
Thermal correction to Energy 0.090278 Eh
Thermal correction to Enthalpy 0.091222 Eh
Thermal correction to Gibbs Free Energy 0.042260 Eh
Sum of electronic and zero-point Energies -2144.686981 Eh
Sum of electronic and thermal Energies -2144.676726 Eh
Sum of electronic and thermal Enthalpies -2144.675782 Eh
Sum of electronic and thermal Free Energies -2144.724745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1887 -0.4608 -2.4972 2.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9114 -91.7643 -82.0761 -3.1146 -3.8972 -1.9244

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