GENERAL INFO

Title: 000043604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2375.27462563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5525 0.2612 0.1406 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6183 -131.1423 -120.2524 -2.8789 4.0201 1.0649

JOB |

Energies

Energy Value Units
SCF Done: -2375.27457844 Eh
Zero-point correction 0.142718 Eh
Thermal correction to Energy 0.158247 Eh
Thermal correction to Enthalpy 0.159191 Eh
Thermal correction to Gibbs Free Energy 0.096535 Eh
Sum of electronic and zero-point Energies -2375.131861 Eh
Sum of electronic and thermal Energies -2375.116332 Eh
Sum of electronic and thermal Enthalpies -2375.115388 Eh
Sum of electronic and thermal Free Energies -2375.178043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5441 0.2971 0.0931 0.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1634 -130.5725 -120.9272 -2.1180 4.4714 2.9259

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