GENERAL INFO

Title: 000266295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H2Cl4O2
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: -2295.76913337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.7842 0.0000 2.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1311 -107.8834 -104.9782 0.0011 1.5838 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2295.76913323 Eh
Zero-point correction 0.076930 Eh
Thermal correction to Energy 0.090863 Eh
Thermal correction to Enthalpy 0.091807 Eh
Thermal correction to Gibbs Free Energy 0.032945 Eh
Sum of electronic and zero-point Energies -2295.692203 Eh
Sum of electronic and thermal Energies -2295.678270 Eh
Sum of electronic and thermal Enthalpies -2295.677326 Eh
Sum of electronic and thermal Free Energies -2295.736188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7843 -0.0019 0.0000 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6638 -122.7948 -105.3142 -0.0086 0.0017 2.9155

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