GENERAL INFO

Title: 000015910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -2253.64127057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.8042 -0.0003 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8538 -108.4143 -104.6843 0.0017 -0.0016 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2253.64127057 Eh
Zero-point correction 0.056864 Eh
Thermal correction to Energy 0.069991 Eh
Thermal correction to Enthalpy 0.070935 Eh
Thermal correction to Gibbs Free Energy 0.015586 Eh
Sum of electronic and zero-point Energies -2253.584407 Eh
Sum of electronic and thermal Energies -2253.571279 Eh
Sum of electronic and thermal Enthalpies -2253.570335 Eh
Sum of electronic and thermal Free Energies -2253.625684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8042 -0.0015 -0.0003 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2778 -126.8538 -104.6843 -0.0087 0.0006 0.0016

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