GENERAL INFO

Title: 000019762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 O 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: -1226.01137849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9016 0.0003 0.0001 3.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4915 -70.8582 -58.0516 0.0009 0.0000 2.7722

JOB |

Energies

Energy Value Units
SCF Done: -1226.01135839 Eh
Zero-point correction 0.099304 Eh
Thermal correction to Energy 0.107157 Eh
Thermal correction to Enthalpy 0.108102 Eh
Thermal correction to Gibbs Free Energy 0.065895 Eh
Sum of electronic and zero-point Energies -1225.912054 Eh
Sum of electronic and thermal Energies -1225.904201 Eh
Sum of electronic and thermal Enthalpies -1225.903257 Eh
Sum of electronic and thermal Free Energies -1225.945464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9014 0.0000 0.0000 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2031 -71.0794 -57.8305 0.0001 -0.0001 -2.1919

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