GENERAL INFO

Title: 000101485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 2 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: -1181.44707982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8037 -55.4204 -57.3903 3.0449 0.0012 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1181.44706724 Eh
Zero-point correction 0.029477 Eh
Thermal correction to Energy 0.037469 Eh
Thermal correction to Enthalpy 0.038413 Eh
Thermal correction to Gibbs Free Energy -0.004536 Eh
Sum of electronic and zero-point Energies -1181.417591 Eh
Sum of electronic and thermal Energies -1181.409598 Eh
Sum of electronic and thermal Enthalpies -1181.408654 Eh
Sum of electronic and thermal Free Energies -1181.451604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2937 -63.9319 -57.3902 -10.5023 -0.0009 -0.0008

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