GENERAL INFO

Title: 000041964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 6
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: -3105.94321732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8616 -1.9367 0.0003 2.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4295 -122.3324 -135.7924 0.3570 -0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -3105.94320715 Eh
Zero-point correction 0.125689 Eh
Thermal correction to Energy 0.140955 Eh
Thermal correction to Enthalpy 0.141899 Eh
Thermal correction to Gibbs Free Energy 0.078330 Eh
Sum of electronic and zero-point Energies -3105.817518 Eh
Sum of electronic and thermal Energies -3105.802252 Eh
Sum of electronic and thermal Enthalpies -3105.801308 Eh
Sum of electronic and thermal Free Energies -3105.864877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8398 -1.9574 -0.0003 2.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1442 -122.0066 -135.7924 -0.4252 -0.0002 -0.0004

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