GENERAL INFO

Title: 000280259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl3O2
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: -2068.37479699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1776 0.5622 -1.5200 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1856 -130.2656 -130.5333 -0.7002 -0.0049 0.1040

JOB |

Energies

Energy Value Units
SCF Done: -2068.37485576 Eh
Zero-point correction 0.188826 Eh
Thermal correction to Energy 0.206050 Eh
Thermal correction to Enthalpy 0.206994 Eh
Thermal correction to Gibbs Free Energy 0.140241 Eh
Sum of electronic and zero-point Energies -2068.186029 Eh
Sum of electronic and thermal Energies -2068.168806 Eh
Sum of electronic and thermal Enthalpies -2068.167861 Eh
Sum of electronic and thermal Free Energies -2068.234615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1714 -0.0323 -1.6330 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0552 -130.2411 -130.6140 -0.4566 -0.5964 -0.0182

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