GENERAL INFO

Title: 000087207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 O 2
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: -1226.04142226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5265 -2.7977 -1.4025 4.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5255 -65.0916 -60.2376 -0.2891 -1.6827 1.1162

JOB |

Energies

Energy Value Units
SCF Done: -1226.04142216 Eh
Zero-point correction 0.096270 Eh
Thermal correction to Energy 0.105993 Eh
Thermal correction to Enthalpy 0.106937 Eh
Thermal correction to Gibbs Free Energy 0.060110 Eh
Sum of electronic and zero-point Energies -1225.945152 Eh
Sum of electronic and thermal Energies -1225.935429 Eh
Sum of electronic and thermal Enthalpies -1225.934485 Eh
Sum of electronic and thermal Free Energies -1225.981312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7480 1.1698 2.6938 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7729 -64.4986 -60.4853 -0.3019 0.9150 -2.0866

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