GENERAL INFO

Title: 000055112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 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: -2374.09841145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0629 0.0005 -0.0001 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6378 -120.5867 -126.6489 -6.1375 -0.0005 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -2374.09842132 Eh
Zero-point correction 0.122391 Eh
Thermal correction to Energy 0.136500 Eh
Thermal correction to Enthalpy 0.137444 Eh
Thermal correction to Gibbs Free Energy 0.079947 Eh
Sum of electronic and zero-point Energies -2373.976031 Eh
Sum of electronic and thermal Energies -2373.961921 Eh
Sum of electronic and thermal Enthalpies -2373.960977 Eh
Sum of electronic and thermal Free Energies -2374.018475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0590 -0.1279 0.0001 2.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8363 -119.8367 -126.6487 5.6956 -0.0005 -0.0007

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