GENERAL INFO

Title: 000263772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3O2
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: -1878.09264125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7156 -4.7330 1.0291 4.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7657 -104.8052 -98.3977 9.2013 -3.1813 1.4021

JOB |

Energies

Energy Value Units
SCF Done: -1878.09260859 Eh
Zero-point correction 0.165403 Eh
Thermal correction to Energy 0.177491 Eh
Thermal correction to Enthalpy 0.178436 Eh
Thermal correction to Gibbs Free Energy 0.126038 Eh
Sum of electronic and zero-point Energies -1877.927206 Eh
Sum of electronic and thermal Energies -1877.915117 Eh
Sum of electronic and thermal Enthalpies -1877.914173 Eh
Sum of electronic and thermal Free Energies -1877.966571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2942 -4.8349 -0.7136 4.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3340 -105.8795 -98.3360 -13.4861 -3.3565 -1.2649

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