GENERAL INFO

Title: 000296276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3O3
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: -1953.19785651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4301 -2.6607 -0.0868 3.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2874 -100.2101 -109.4301 3.2826 10.5017 0.0326

JOB |

Energies

Energy Value Units
SCF Done: -1953.19784701 Eh
Zero-point correction 0.163352 Eh
Thermal correction to Energy 0.178622 Eh
Thermal correction to Enthalpy 0.179566 Eh
Thermal correction to Gibbs Free Energy 0.119979 Eh
Sum of electronic and zero-point Energies -1953.034495 Eh
Sum of electronic and thermal Energies -1953.019225 Eh
Sum of electronic and thermal Enthalpies -1953.018281 Eh
Sum of electronic and thermal Free Energies -1953.077868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1704 2.8231 0.5595 3.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3676 -99.2885 -110.2756 7.5000 -8.0348 1.9012

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