GENERAL INFO

Title: 000097007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 4 N 4
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: -2286.93495881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8759 -112.0823 -103.1501 0.8373 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2286.93503643 Eh
Zero-point correction 0.057247 Eh
Thermal correction to Energy 0.068975 Eh
Thermal correction to Enthalpy 0.069919 Eh
Thermal correction to Gibbs Free Energy 0.017089 Eh
Sum of electronic and zero-point Energies -2286.877790 Eh
Sum of electronic and thermal Energies -2286.866061 Eh
Sum of electronic and thermal Enthalpies -2286.865117 Eh
Sum of electronic and thermal Free Energies -2286.917947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6879 -112.2719 -103.1508 -1.1788 -0.0001 0.0003

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