GENERAL INFO

Title: 000156449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95575
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: -1073.59525009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7282 0.8355 1.2010 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1495 -40.0274 -42.6783 5.0046 1.5447 2.9078

JOB |

Energies

Energy Value Units
SCF Done: -1073.59526559 Eh
Zero-point correction 0.060617 Eh
Thermal correction to Energy 0.066691 Eh
Thermal correction to Enthalpy 0.067636 Eh
Thermal correction to Gibbs Free Energy 0.029795 Eh
Sum of electronic and zero-point Energies -1073.534649 Eh
Sum of electronic and thermal Energies -1073.528574 Eh
Sum of electronic and thermal Enthalpies -1073.527630 Eh
Sum of electronic and thermal Free Energies -1073.565470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 0.8340 -1.2633 1.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1195 -39.1831 -42.3673 -3.7137 1.2564 -3.4966

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