GENERAL INFO

Title: 000136356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 6 O 3
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: -3176.71035687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4282 0.7637 2.6300 2.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7870 -130.4209 -115.1153 1.8069 0.4270 -3.0076

JOB |

Energies

Energy Value Units
SCF Done: -3176.71036702 Eh
Zero-point correction 0.067990 Eh
Thermal correction to Energy 0.083072 Eh
Thermal correction to Enthalpy 0.084017 Eh
Thermal correction to Gibbs Free Energy 0.022915 Eh
Sum of electronic and zero-point Energies -3176.642377 Eh
Sum of electronic and thermal Energies -3176.627295 Eh
Sum of electronic and thermal Enthalpies -3176.626350 Eh
Sum of electronic and thermal Free Energies -3176.687452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 -1.0034 -2.5503 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7235 -131.4236 -113.9774 -1.7904 -0.2117 -2.1092

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