GENERAL INFO

Title: 000026247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 F 1 N 1 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: -1759.97946393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6033 0.3882 0.4297 5.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8302 -120.0806 -121.0098 -5.5187 -8.7424 0.7549

JOB |

Energies

Energy Value Units
SCF Done: -1759.97946638 Eh
Zero-point correction 0.154928 Eh
Thermal correction to Energy 0.171431 Eh
Thermal correction to Enthalpy 0.172375 Eh
Thermal correction to Gibbs Free Energy 0.107672 Eh
Sum of electronic and zero-point Energies -1759.824539 Eh
Sum of electronic and thermal Energies -1759.808035 Eh
Sum of electronic and thermal Enthalpies -1759.807091 Eh
Sum of electronic and thermal Free Energies -1759.871795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5646 0.6900 0.5377 5.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5850 -120.6999 -121.5280 -8.5539 -8.6640 0.0701

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