GENERAL INFO

Title: 000055110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34403
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: -2374.10333764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5499 0.6363 0.0000 2.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7175 -124.5287 -126.6289 6.8605 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2374.10333480 Eh
Zero-point correction 0.122346 Eh
Thermal correction to Energy 0.136474 Eh
Thermal correction to Enthalpy 0.137418 Eh
Thermal correction to Gibbs Free Energy 0.079854 Eh
Sum of electronic and zero-point Energies -2373.980988 Eh
Sum of electronic and thermal Energies -2373.966861 Eh
Sum of electronic and thermal Enthalpies -2373.965917 Eh
Sum of electronic and thermal Free Energies -2374.023481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5020 0.8039 0.0000 2.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2907 -123.6758 -126.6287 7.0406 0.0000 0.0001

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