GENERAL INFO

Title: 000191735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1725.08227872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8581 2.1509 1.7056 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5333 -169.3129 -178.7710 2.0356 2.4456 4.5205

JOB |

Energies

Energy Value Units
SCF Done: -1725.08215837 Eh
Zero-point correction 0.410917 Eh
Thermal correction to Energy 0.436132 Eh
Thermal correction to Enthalpy 0.437077 Eh
Thermal correction to Gibbs Free Energy 0.351772 Eh
Sum of electronic and zero-point Energies -1724.671241 Eh
Sum of electronic and thermal Energies -1724.646026 Eh
Sum of electronic and thermal Enthalpies -1724.645082 Eh
Sum of electronic and thermal Free Energies -1724.730386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8479 1.9521 1.9395 3.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6732 -170.2896 -177.8104 2.0932 3.6623 5.3794

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