GENERAL INFO

Title: 000224159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6Cl4O2
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: -2222.11290065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 0.0032 -3.6853 3.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9436 -104.7471 -99.7175 0.4679 0.0105 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -2222.11288421 Eh
Zero-point correction 0.112110 Eh
Thermal correction to Energy 0.126231 Eh
Thermal correction to Enthalpy 0.127176 Eh
Thermal correction to Gibbs Free Energy 0.065483 Eh
Sum of electronic and zero-point Energies -2222.000774 Eh
Sum of electronic and thermal Energies -2221.986653 Eh
Sum of electronic and thermal Enthalpies -2221.985709 Eh
Sum of electronic and thermal Free Energies -2222.047401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -3.6853 3.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9658 -104.7258 -101.1150 0.2893 0.0005 0.0000

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