GENERAL INFO

Title: 000298306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9Cl3O3
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: -1839.04940716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2032 -1.8546 1.3667 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5753 -91.9228 -96.0226 2.3531 0.8935 -1.6938

JOB |

Energies

Energy Value Units
SCF Done: -1839.04936382 Eh
Zero-point correction 0.146961 Eh
Thermal correction to Energy 0.161358 Eh
Thermal correction to Enthalpy 0.162302 Eh
Thermal correction to Gibbs Free Energy 0.103481 Eh
Sum of electronic and zero-point Energies -1838.902403 Eh
Sum of electronic and thermal Energies -1838.888006 Eh
Sum of electronic and thermal Enthalpies -1838.887061 Eh
Sum of electronic and thermal Free Energies -1838.945883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2931 1.0814 -1.9324 3.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3356 -93.6513 -94.1846 -2.4427 0.5060 -2.8109

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