GENERAL INFO

Title: 000067331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -1182.67522706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9467 -0.0001 4.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5942 -59.5995 -59.5177 0.0001 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1182.67522706 Eh
Zero-point correction 0.054031 Eh
Thermal correction to Energy 0.060843 Eh
Thermal correction to Enthalpy 0.061787 Eh
Thermal correction to Gibbs Free Energy 0.021737 Eh
Sum of electronic and zero-point Energies -1182.621196 Eh
Sum of electronic and thermal Energies -1182.614384 Eh
Sum of electronic and thermal Enthalpies -1182.613440 Eh
Sum of electronic and thermal Free Energies -1182.653490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9467 -0.0001 4.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5942 -59.6006 -59.5177 0.0000 0.0000 -0.0002

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