GENERAL INFO

Title: 000118520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1264.07848307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5987 -2.5763 -0.4688 2.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5874 -63.7673 -66.9768 -0.8647 10.5658 -0.0294

JOB |

Energies

Energy Value Units
SCF Done: -1264.07848855 Eh
Zero-point correction 0.099184 Eh
Thermal correction to Energy 0.109439 Eh
Thermal correction to Enthalpy 0.110383 Eh
Thermal correction to Gibbs Free Energy 0.062133 Eh
Sum of electronic and zero-point Energies -1263.979305 Eh
Sum of electronic and thermal Energies -1263.969049 Eh
Sum of electronic and thermal Enthalpies -1263.968105 Eh
Sum of electronic and thermal Free Energies -1264.016356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5779 -1.4671 -2.1744 2.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3666 -73.8477 -67.2802 -6.0054 3.6232 6.8876

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