GENERAL INFO

Title: 000237389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Cl3O3
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: -1877.10849318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4276 -0.3292 1.2831 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5296 -90.8061 -105.3450 3.2280 -3.5006 0.3844

JOB |

Energies

Energy Value Units
SCF Done: -1877.10858031 Eh
Zero-point correction 0.150584 Eh
Thermal correction to Energy 0.165838 Eh
Thermal correction to Enthalpy 0.166783 Eh
Thermal correction to Gibbs Free Energy 0.107149 Eh
Sum of electronic and zero-point Energies -1876.957997 Eh
Sum of electronic and thermal Energies -1876.942742 Eh
Sum of electronic and thermal Enthalpies -1876.941798 Eh
Sum of electronic and thermal Free Energies -1877.001431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5509 -0.2994 1.1389 1.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8204 -91.2759 -104.6715 -1.2269 3.1135 4.0832

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