GENERAL INFO

Title: 000015690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -2101.45743570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 0.0001 0.0001 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1579 -88.3686 -82.4418 -0.0001 -0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2101.45743570 Eh
Zero-point correction 0.035887 Eh
Thermal correction to Energy 0.045058 Eh
Thermal correction to Enthalpy 0.046002 Eh
Thermal correction to Gibbs Free Energy -0.000578 Eh
Sum of electronic and zero-point Energies -2101.421549 Eh
Sum of electronic and thermal Energies -2101.412378 Eh
Sum of electronic and thermal Enthalpies -2101.411434 Eh
Sum of electronic and thermal Free Energies -2101.458013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 0.0001 0.0001 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6775 -88.3686 -82.4418 -0.0002 -0.0011 -0.0001

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