GENERAL INFO

Title: 000294661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Cl2NO2
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: -1661.89498872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1735 -2.5750 2.0651 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2793 -132.8342 -123.2852 8.3872 -5.4742 1.6862

JOB |

Energies

Energy Value Units
SCF Done: -1661.89508297 Eh
Zero-point correction 0.172034 Eh
Thermal correction to Energy 0.187310 Eh
Thermal correction to Enthalpy 0.188254 Eh
Thermal correction to Gibbs Free Energy 0.127612 Eh
Sum of electronic and zero-point Energies -1661.723049 Eh
Sum of electronic and thermal Energies -1661.707773 Eh
Sum of electronic and thermal Enthalpies -1661.706829 Eh
Sum of electronic and thermal Free Energies -1661.767471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4857 -3.4629 -0.2173 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4057 -125.2892 -124.9039 -16.1182 0.4290 4.4230

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