GENERAL INFO

Title: 000188738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 F 2 N 2 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: -1841.72082768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0562 -1.8868 0.8382 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7521 -185.3228 -182.6826 -27.4608 5.3294 2.8766

JOB |

Energies

Energy Value Units
SCF Done: -1841.72076352 Eh
Zero-point correction 0.344148 Eh
Thermal correction to Energy 0.370770 Eh
Thermal correction to Enthalpy 0.371714 Eh
Thermal correction to Gibbs Free Energy 0.280881 Eh
Sum of electronic and zero-point Energies -1841.376615 Eh
Sum of electronic and thermal Energies -1841.349994 Eh
Sum of electronic and thermal Enthalpies -1841.349050 Eh
Sum of electronic and thermal Free Energies -1841.439883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0934 -1.8418 0.7550 4.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0577 -183.5337 -182.1150 28.3013 -2.2806 2.2870

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