GENERAL INFO

Title: 000011718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Cl 2 O 1
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: -1073.58224340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 -1.0934 2.2594 2.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8693 -44.7617 -39.9902 -1.8851 0.7105 1.9770

JOB |

Energies

Energy Value Units
SCF Done: -1073.58223521 Eh
Zero-point correction 0.060318 Eh
Thermal correction to Energy 0.066322 Eh
Thermal correction to Enthalpy 0.067266 Eh
Thermal correction to Gibbs Free Energy 0.029680 Eh
Sum of electronic and zero-point Energies -1073.521917 Eh
Sum of electronic and thermal Energies -1073.515914 Eh
Sum of electronic and thermal Enthalpies -1073.514969 Eh
Sum of electronic and thermal Free Energies -1073.552555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0536 -0.0736 2.2782 2.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9121 -49.3888 -39.9372 0.7411 -1.5599 2.5336

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