GENERAL INFO

Title: 000214321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl6
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: -3066.67151552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0495 0.3867 -0.0371 3.0741

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0605 -123.4517 -123.9321 4.3348 0.1582 0.0456

JOB |

Energies

Energy Value Units
SCF Done: -3066.67153210 Eh
Zero-point correction 0.096666 Eh
Thermal correction to Energy 0.110905 Eh
Thermal correction to Enthalpy 0.111849 Eh
Thermal correction to Gibbs Free Energy 0.053326 Eh
Sum of electronic and zero-point Energies -3066.574866 Eh
Sum of electronic and thermal Energies -3066.560627 Eh
Sum of electronic and thermal Enthalpies -3066.559683 Eh
Sum of electronic and thermal Free Energies -3066.618206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0737 -0.0083 0.0309 3.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5532 -122.3576 -123.9324 -4.6071 -0.1463 0.0580

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