GENERAL INFO

Title: 000056261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 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: -3292.83260486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5392 0.6001 -0.0003 2.6091

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6825 -154.8045 -149.7230 3.9855 -0.0013 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -3292.83258133 Eh
Zero-point correction 0.103095 Eh
Thermal correction to Energy 0.119904 Eh
Thermal correction to Enthalpy 0.120849 Eh
Thermal correction to Gibbs Free Energy 0.056082 Eh
Sum of electronic and zero-point Energies -3292.729486 Eh
Sum of electronic and thermal Energies -3292.712677 Eh
Sum of electronic and thermal Enthalpies -3292.711733 Eh
Sum of electronic and thermal Free Energies -3292.776499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5191 0.6797 0.0003 2.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1923 -154.5867 -149.7227 -4.6326 -0.0014 0.0014

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