GENERAL INFO

Title: 000087323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 4 N 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: -2177.54493593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9889 2.1436 0.0002 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7607 -97.0111 -93.5556 3.5885 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2177.54499663 Eh
Zero-point correction 0.046126 Eh
Thermal correction to Energy 0.057305 Eh
Thermal correction to Enthalpy 0.058250 Eh
Thermal correction to Gibbs Free Energy 0.007190 Eh
Sum of electronic and zero-point Energies -2177.498871 Eh
Sum of electronic and thermal Energies -2177.487691 Eh
Sum of electronic and thermal Enthalpies -2177.486747 Eh
Sum of electronic and thermal Free Energies -2177.537806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7517 3.2343 -0.0002 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1480 -104.1744 -93.5558 -7.7088 0.0006 0.0005

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