GENERAL INFO

Title: 000287019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H3Cl6N
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: -3158.78217006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9866 3.1789 -0.0083 3.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9994 -135.2301 -133.5255 5.9971 0.0208 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -3158.78220752 Eh
Zero-point correction 0.094294 Eh
Thermal correction to Energy 0.110765 Eh
Thermal correction to Enthalpy 0.111709 Eh
Thermal correction to Gibbs Free Energy 0.047099 Eh
Sum of electronic and zero-point Energies -3158.687914 Eh
Sum of electronic and thermal Energies -3158.671443 Eh
Sum of electronic and thermal Enthalpies -3158.670499 Eh
Sum of electronic and thermal Free Energies -3158.735108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7362 -3.3223 0.0006 3.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3052 -137.3019 -133.5253 7.3931 -0.0024 0.0000

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