GENERAL INFO

Title: 000231657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2O2
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: -1343.78029859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1481 -2.0529 -1.0719 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9122 -86.8998 -76.9368 4.6142 5.7510 -1.2950

JOB |

Energies

Energy Value Units
SCF Done: -1343.78031709 Eh
Zero-point correction 0.183061 Eh
Thermal correction to Energy 0.195432 Eh
Thermal correction to Enthalpy 0.196376 Eh
Thermal correction to Gibbs Free Energy 0.142101 Eh
Sum of electronic and zero-point Energies -1343.597256 Eh
Sum of electronic and thermal Energies -1343.584885 Eh
Sum of electronic and thermal Enthalpies -1343.583941 Eh
Sum of electronic and thermal Free Energies -1343.638216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 -1.8505 1.4528 2.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3739 -85.6787 -77.8616 -2.0996 5.6559 3.0071

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