GENERAL INFO

Title: 000228946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4Cl6O2
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: -3331.06796915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7282 -0.0034 1.8556 6.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4498 -146.0628 -154.0863 -0.0099 1.6004 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -3331.06795226 Eh
Zero-point correction 0.120747 Eh
Thermal correction to Energy 0.139246 Eh
Thermal correction to Enthalpy 0.140190 Eh
Thermal correction to Gibbs Free Energy 0.073942 Eh
Sum of electronic and zero-point Energies -3330.947205 Eh
Sum of electronic and thermal Energies -3330.928706 Eh
Sum of electronic and thermal Enthalpies -3330.927762 Eh
Sum of electronic and thermal Free Energies -3330.994010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4858 0.0005 -2.5788 6.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3054 -146.0615 -152.7705 0.0018 -6.5218 -0.0007

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