GENERAL INFO

Title: 000069364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42320
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: -1111.65844251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0962 0.2390 -0.0029 1.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0944 -50.9694 -47.1031 2.4737 -0.0083 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -1111.65843756 Eh
Zero-point correction 0.065726 Eh
Thermal correction to Energy 0.072734 Eh
Thermal correction to Enthalpy 0.073678 Eh
Thermal correction to Gibbs Free Energy 0.032679 Eh
Sum of electronic and zero-point Energies -1111.592712 Eh
Sum of electronic and thermal Energies -1111.585703 Eh
Sum of electronic and thermal Enthalpies -1111.584759 Eh
Sum of electronic and thermal Free Energies -1111.625758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -0.3046 0.0018 1.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9633 -51.4483 -47.1029 -3.3495 0.0015 -0.0018

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