GENERAL INFO

Title: 000010967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6239
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: -1073.56049384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -4.1672 0.0004 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6573 -41.7309 -42.7467 0.0001 0.0784 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1073.56049384 Eh
Zero-point correction 0.059351 Eh
Thermal correction to Energy 0.064975 Eh
Thermal correction to Enthalpy 0.065920 Eh
Thermal correction to Gibbs Free Energy 0.027488 Eh
Sum of electronic and zero-point Energies -1073.501142 Eh
Sum of electronic and thermal Energies -1073.495519 Eh
Sum of electronic and thermal Enthalpies -1073.494574 Eh
Sum of electronic and thermal Free Energies -1073.533005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.1672 0.0006 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6573 -40.5887 -42.7466 0.0000 -0.0768 -0.0002

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