GENERAL INFO

Title: 000253603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl3O2
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: -2029.11720487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2761 0.5788 1.4191 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6807 -123.9481 -123.8093 0.1029 -0.1268 0.1905

JOB |

Energies

Energy Value Units
SCF Done: -2029.11727221 Eh
Zero-point correction 0.162065 Eh
Thermal correction to Energy 0.178212 Eh
Thermal correction to Enthalpy 0.179157 Eh
Thermal correction to Gibbs Free Energy 0.114879 Eh
Sum of electronic and zero-point Energies -2028.955207 Eh
Sum of electronic and thermal Energies -2028.939060 Eh
Sum of electronic and thermal Enthalpies -2028.938116 Eh
Sum of electronic and thermal Free Energies -2029.002393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2698 0.0500 -1.5414 2.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4195 -124.0592 -123.7156 0.0735 -0.9094 -0.0943

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