GENERAL INFO

Title: 000160649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1111.60759638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0584 -2.6907 -0.0479 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8055 -46.8683 -46.3315 -1.2789 0.1105 0.4004

JOB |

Energies

Energy Value Units
SCF Done: -1111.60759137 Eh
Zero-point correction 0.064803 Eh
Thermal correction to Energy 0.071869 Eh
Thermal correction to Enthalpy 0.072814 Eh
Thermal correction to Gibbs Free Energy 0.032373 Eh
Sum of electronic and zero-point Energies -1111.542788 Eh
Sum of electronic and thermal Energies -1111.535722 Eh
Sum of electronic and thermal Enthalpies -1111.534778 Eh
Sum of electronic and thermal Free Energies -1111.575219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1996 -2.6820 -0.1136 2.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0322 -45.5692 -46.3842 1.5262 0.4410 -0.3254

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