GENERAL INFO

Title: 000031393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 8 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: -3986.85461845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 0.0019 0.1033 0.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4595 -145.4914 -145.7028 7.1996 0.1925 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -3986.85461646 Eh
Zero-point correction 0.114570 Eh
Thermal correction to Energy 0.133162 Eh
Thermal correction to Enthalpy 0.134106 Eh
Thermal correction to Gibbs Free Energy 0.060865 Eh
Sum of electronic and zero-point Energies -3986.740046 Eh
Sum of electronic and thermal Energies -3986.721455 Eh
Sum of electronic and thermal Enthalpies -3986.720510 Eh
Sum of electronic and thermal Free Energies -3986.793752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 0.1033 0.0034 0.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4084 -145.6981 -145.5430 -0.0733 -7.2192 0.0115

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