GENERAL INFO

Title: 000286112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl4O2
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: -2337.44159753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8060 0.0879 0.8721 1.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6099 -121.6242 -109.3096 0.2273 12.9857 2.0078

JOB |

Energies

Energy Value Units
SCF Done: -2337.44159878 Eh
Zero-point correction 0.151820 Eh
Thermal correction to Energy 0.166640 Eh
Thermal correction to Enthalpy 0.167584 Eh
Thermal correction to Gibbs Free Energy 0.107604 Eh
Sum of electronic and zero-point Energies -2337.289778 Eh
Sum of electronic and thermal Energies -2337.274959 Eh
Sum of electronic and thermal Enthalpies -2337.274015 Eh
Sum of electronic and thermal Free Energies -2337.333995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6632 0.0028 0.9884 1.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5265 -121.1396 -105.1943 -0.1687 -11.9729 0.1143

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