GENERAL INFO

Title: 000055105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34409
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: -2374.09090393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1701 -2.4357 -0.0009 3.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2097 -122.9344 -126.7564 -1.2715 -0.0048 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2374.09088934 Eh
Zero-point correction 0.122298 Eh
Thermal correction to Energy 0.136368 Eh
Thermal correction to Enthalpy 0.137313 Eh
Thermal correction to Gibbs Free Energy 0.079454 Eh
Sum of electronic and zero-point Energies -2373.968591 Eh
Sum of electronic and thermal Energies -2373.954521 Eh
Sum of electronic and thermal Enthalpies -2373.953577 Eh
Sum of electronic and thermal Free Energies -2374.011436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 -2.6942 -0.0017 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8987 -120.4053 -126.7562 -4.2334 -0.0077 0.0017

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