GENERAL INFO

Title: 000097032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62063
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: -2450.44116293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9419 0.0000 2.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3546 -130.8013 -133.8082 0.0000 -4.7770 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2450.44116331 Eh
Zero-point correction 0.146783 Eh
Thermal correction to Energy 0.163483 Eh
Thermal correction to Enthalpy 0.164427 Eh
Thermal correction to Gibbs Free Energy 0.100764 Eh
Sum of electronic and zero-point Energies -2450.294380 Eh
Sum of electronic and thermal Energies -2450.277681 Eh
Sum of electronic and thermal Enthalpies -2450.276736 Eh
Sum of electronic and thermal Free Energies -2450.340399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9419 0.0000 2.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3273 -130.8660 -133.8355 0.0000 4.7786 0.0000

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