GENERAL INFO

Title: 000229049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl3O3
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: -1991.25813343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6658 2.6694 1.7578 4.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5902 -102.9799 -115.8935 3.5092 -0.7626 7.2893

JOB |

Energies

Energy Value Units
SCF Done: -1991.25810140 Eh
Zero-point correction 0.170593 Eh
Thermal correction to Energy 0.186796 Eh
Thermal correction to Enthalpy 0.187740 Eh
Thermal correction to Gibbs Free Energy 0.121708 Eh
Sum of electronic and zero-point Energies -1991.087508 Eh
Sum of electronic and thermal Energies -1991.071305 Eh
Sum of electronic and thermal Enthalpies -1991.070361 Eh
Sum of electronic and thermal Free Energies -1991.136393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6846 2.9564 -1.1721 4.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7456 -99.3079 -118.7794 -0.2596 -2.5705 -2.4451

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