GENERAL INFO

Title: 000074694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41941
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: -2253.64042749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0016 -0.0006 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1598 -101.2937 -104.6926 0.0031 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2253.64042748 Eh
Zero-point correction 0.056744 Eh
Thermal correction to Energy 0.069890 Eh
Thermal correction to Enthalpy 0.070834 Eh
Thermal correction to Gibbs Free Energy 0.015433 Eh
Sum of electronic and zero-point Energies -2253.583683 Eh
Sum of electronic and thermal Energies -2253.570538 Eh
Sum of electronic and thermal Enthalpies -2253.569593 Eh
Sum of electronic and thermal Free Energies -2253.624994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0002 -0.0006 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2937 -135.1598 -104.6926 0.0098 0.0004 0.0000

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