GENERAL INFO

Title: 000193327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 4 O 1
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: -2221.86142129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8928 -2.6688 1.7164 3.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2803 -104.4006 -102.6846 5.9753 -1.4900 1.0423

JOB |

Energies

Energy Value Units
SCF Done: -2221.86147902 Eh
Zero-point correction 0.097161 Eh
Thermal correction to Energy 0.109946 Eh
Thermal correction to Enthalpy 0.110890 Eh
Thermal correction to Gibbs Free Energy 0.054726 Eh
Sum of electronic and zero-point Energies -2221.764318 Eh
Sum of electronic and thermal Energies -2221.751533 Eh
Sum of electronic and thermal Enthalpies -2221.750589 Eh
Sum of electronic and thermal Free Energies -2221.806753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7864 3.2212 0.2902 3.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6381 -104.0859 -102.0546 6.1612 0.2881 -1.0089

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