GENERAL INFO

Title: 000174879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 N 2
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: -1719.37188735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7345 1.5992 -1.8243 3.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3109 -87.2150 -81.3292 -3.1571 4.4656 -0.7114

JOB |

Energies

Energy Value Units
SCF Done: -1719.37187521 Eh
Zero-point correction 0.077905 Eh
Thermal correction to Energy 0.088195 Eh
Thermal correction to Enthalpy 0.089140 Eh
Thermal correction to Gibbs Free Energy 0.039861 Eh
Sum of electronic and zero-point Energies -1719.293971 Eh
Sum of electronic and thermal Energies -1719.283680 Eh
Sum of electronic and thermal Enthalpies -1719.282736 Eh
Sum of electronic and thermal Free Energies -1719.332015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4678 -2.2291 1.5171 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5177 -84.4536 -81.3321 4.5099 -3.4460 -3.1290

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