GENERAL INFO

Title: 000082007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 4 Cl 6 O 3
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: -3482.37001294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 0.0012 0.2896 0.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0569 -158.4231 -173.5899 0.0004 -0.0025 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -3482.37001294 Eh
Zero-point correction 0.136145 Eh
Thermal correction to Energy 0.157426 Eh
Thermal correction to Enthalpy 0.158370 Eh
Thermal correction to Gibbs Free Energy 0.079808 Eh
Sum of electronic and zero-point Energies -3482.233868 Eh
Sum of electronic and thermal Energies -3482.212587 Eh
Sum of electronic and thermal Enthalpies -3482.211643 Eh
Sum of electronic and thermal Free Energies -3482.290205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 -0.0014 0.2896 0.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0569 -158.4231 -173.6229 0.0006 -0.0042 0.0032

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