GENERAL INFO

Title: 000133058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 F 3 N 2 O 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: -1557.71458463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6703 -4.5850 -0.3067 5.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5962 -118.4295 -139.2570 -34.5835 -0.9814 1.3634

JOB |

Energies

Energy Value Units
SCF Done: -1557.71453895 Eh
Zero-point correction 0.218395 Eh
Thermal correction to Energy 0.237413 Eh
Thermal correction to Enthalpy 0.238357 Eh
Thermal correction to Gibbs Free Energy 0.168824 Eh
Sum of electronic and zero-point Energies -1557.496144 Eh
Sum of electronic and thermal Energies -1557.477126 Eh
Sum of electronic and thermal Enthalpies -1557.476182 Eh
Sum of electronic and thermal Free Energies -1557.545715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3952 4.8013 -0.0787 5.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6900 -113.4773 -139.3328 -32.1652 -0.6017 -0.1672

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