GENERAL INFO

Title: 000156756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 F 3 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: -1925.92909239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 3.4691 0.6908 3.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9107 -172.8117 -209.5776 -10.9457 -23.7438 -3.8422

JOB |

Energies

Energy Value Units
SCF Done: -1925.92903279 Eh
Zero-point correction 0.363142 Eh
Thermal correction to Energy 0.393188 Eh
Thermal correction to Enthalpy 0.394132 Eh
Thermal correction to Gibbs Free Energy 0.294663 Eh
Sum of electronic and zero-point Energies -1925.565891 Eh
Sum of electronic and thermal Energies -1925.535845 Eh
Sum of electronic and thermal Enthalpies -1925.534901 Eh
Sum of electronic and thermal Free Energies -1925.634369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6051 2.4980 2.4340 3.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6071 -189.4014 -183.0695 26.1323 -7.3867 14.8132

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