GENERAL INFO

Title: 000039730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Cl 2 F 2 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: -1728.77763705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5336 0.0000 -0.0004 0.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9829 -108.3635 -115.8757 -0.0007 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1728.77763705 Eh
Zero-point correction 0.127571 Eh
Thermal correction to Energy 0.142181 Eh
Thermal correction to Enthalpy 0.143125 Eh
Thermal correction to Gibbs Free Energy 0.084784 Eh
Sum of electronic and zero-point Energies -1728.650066 Eh
Sum of electronic and thermal Energies -1728.635456 Eh
Sum of electronic and thermal Enthalpies -1728.634512 Eh
Sum of electronic and thermal Free Energies -1728.692853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5336 0.0000 -0.0004 0.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6012 -108.3635 -115.8757 -0.0009 -0.0007 -0.0003

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