GENERAL INFO

Title: 000042670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 6 O 2
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: -3367.95082294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7209 -0.0002 0.0004 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4801 -161.8790 -154.9961 -0.0013 0.0021 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -3367.95082294 Eh
Zero-point correction 0.105986 Eh
Thermal correction to Energy 0.124077 Eh
Thermal correction to Enthalpy 0.125022 Eh
Thermal correction to Gibbs Free Energy 0.057627 Eh
Sum of electronic and zero-point Energies -3367.844837 Eh
Sum of electronic and thermal Energies -3367.826745 Eh
Sum of electronic and thermal Enthalpies -3367.825801 Eh
Sum of electronic and thermal Free Energies -3367.893196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7209 0.0000 0.0004 2.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5402 -161.8790 -154.9961 0.0002 0.0022 0.0002

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