GENERAL INFO

Title: 000165111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103969
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: -2450.42025303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1183 -0.6724 -0.7046 2.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5023 -134.3665 -130.1874 -2.2669 0.3167 0.5588

JOB |

Energies

Energy Value Units
SCF Done: -2450.42024076 Eh
Zero-point correction 0.146418 Eh
Thermal correction to Energy 0.163143 Eh
Thermal correction to Enthalpy 0.164087 Eh
Thermal correction to Gibbs Free Energy 0.098567 Eh
Sum of electronic and zero-point Energies -2450.273823 Eh
Sum of electronic and thermal Energies -2450.257098 Eh
Sum of electronic and thermal Enthalpies -2450.256154 Eh
Sum of electronic and thermal Free Energies -2450.321674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0951 -0.1503 -1.0114 2.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4963 -132.8070 -131.5040 -0.8386 1.5144 1.8367

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