GENERAL INFO

Title: 000286583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl4NO2
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: -2352.32067522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9484 -3.2905 -0.6243 5.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3127 -124.4753 -114.7595 7.1196 1.1585 -1.2354

JOB |

Energies

Energy Value Units
SCF Done: -2352.32065320 Eh
Zero-point correction 0.117649 Eh
Thermal correction to Energy 0.132716 Eh
Thermal correction to Enthalpy 0.133660 Eh
Thermal correction to Gibbs Free Energy 0.073360 Eh
Sum of electronic and zero-point Energies -2352.203004 Eh
Sum of electronic and thermal Energies -2352.187937 Eh
Sum of electronic and thermal Enthalpies -2352.186993 Eh
Sum of electronic and thermal Free Energies -2352.247293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6334 3.7423 -0.4821 5.9754

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4857 -123.8290 -114.4000 -10.3983 2.4124 -0.2810

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