GENERAL INFO

Title: 000253606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl6O3
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: -3560.89243725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0037 -0.2379 0.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0267 -174.9045 -184.5988 -0.0014 0.0000 0.0756

JOB |

Energies

Energy Value Units
SCF Done: -3560.89243692 Eh
Zero-point correction 0.193270 Eh
Thermal correction to Energy 0.215273 Eh
Thermal correction to Enthalpy 0.216218 Eh
Thermal correction to Gibbs Free Energy 0.137777 Eh
Sum of electronic and zero-point Energies -3560.699167 Eh
Sum of electronic and thermal Energies -3560.677163 Eh
Sum of electronic and thermal Enthalpies -3560.676219 Eh
Sum of electronic and thermal Free Energies -3560.754660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0025 0.2379 0.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0267 -174.9039 -184.6471 0.0017 0.0000 0.0251

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