GENERAL INFO

Title: 000127887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 F 1 N 3 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: -1648.95123405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7846 -7.6403 -0.7505 7.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6079 -151.4781 -166.3500 -36.4365 1.9171 3.7029

JOB |

Energies

Energy Value Units
SCF Done: -1648.95124505 Eh
Zero-point correction 0.399093 Eh
Thermal correction to Energy 0.424658 Eh
Thermal correction to Enthalpy 0.425602 Eh
Thermal correction to Gibbs Free Energy 0.340614 Eh
Sum of electronic and zero-point Energies -1648.552152 Eh
Sum of electronic and thermal Energies -1648.526587 Eh
Sum of electronic and thermal Enthalpies -1648.525643 Eh
Sum of electronic and thermal Free Energies -1648.610632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7454 7.6689 0.5101 7.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2588 -150.0173 -166.5857 33.9739 -2.7964 1.1810

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