GENERAL INFO

Title: 000261403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClFN2O2
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: -1280.77310388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2983 3.0688 -0.5383 3.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5233 -116.6109 -108.0681 9.7208 1.2759 4.6802

JOB |

Energies

Energy Value Units
SCF Done: -1280.77313588 Eh
Zero-point correction 0.177973 Eh
Thermal correction to Energy 0.192906 Eh
Thermal correction to Enthalpy 0.193850 Eh
Thermal correction to Gibbs Free Energy 0.134244 Eh
Sum of electronic and zero-point Energies -1280.595163 Eh
Sum of electronic and thermal Energies -1280.580230 Eh
Sum of electronic and thermal Enthalpies -1280.579286 Eh
Sum of electronic and thermal Free Energies -1280.638892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1196 -3.1567 -0.7294 3.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9885 -117.9145 -108.7547 9.7352 -1.1000 -5.3609

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