GENERAL INFO

Title: 000093345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59368
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: -2375.27396281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7244 -0.0006 -0.2824 1.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3006 -125.6002 -122.6885 0.0139 6.5065 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -2375.27396633 Eh
Zero-point correction 0.142537 Eh
Thermal correction to Energy 0.158112 Eh
Thermal correction to Enthalpy 0.159056 Eh
Thermal correction to Gibbs Free Energy 0.096017 Eh
Sum of electronic and zero-point Energies -2375.131430 Eh
Sum of electronic and thermal Energies -2375.115854 Eh
Sum of electronic and thermal Enthalpies -2375.114910 Eh
Sum of electronic and thermal Free Energies -2375.177949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 0.0000 0.3200 1.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9048 -125.6000 -122.4693 -0.0047 6.1181 -0.0060

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