GENERAL INFO

Title: 000173961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -2450.41607725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5687 0.7381 -1.3820 2.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9179 -128.6814 -126.6792 0.1724 0.0420 5.7659

JOB |

Energies

Energy Value Units
SCF Done: -2450.41606720 Eh
Zero-point correction 0.146267 Eh
Thermal correction to Energy 0.162965 Eh
Thermal correction to Enthalpy 0.163909 Eh
Thermal correction to Gibbs Free Energy 0.099205 Eh
Sum of electronic and zero-point Energies -2450.269800 Eh
Sum of electronic and thermal Energies -2450.253103 Eh
Sum of electronic and thermal Enthalpies -2450.252158 Eh
Sum of electronic and thermal Free Energies -2450.316862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7026 -0.9239 -1.0788 2.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7892 -130.6469 -124.7614 0.7842 -2.0333 -5.1267

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