GENERAL INFO

Title: 000065489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38547
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: -1725.08165701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5879 2.4651 1.9628 4.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5163 -193.4714 -176.2961 11.7969 1.5062 5.0527

JOB |

Energies

Energy Value Units
SCF Done: -1725.08170495 Eh
Zero-point correction 0.411663 Eh
Thermal correction to Energy 0.437678 Eh
Thermal correction to Enthalpy 0.438622 Eh
Thermal correction to Gibbs Free Energy 0.350566 Eh
Sum of electronic and zero-point Energies -1724.670042 Eh
Sum of electronic and thermal Energies -1724.644027 Eh
Sum of electronic and thermal Enthalpies -1724.643083 Eh
Sum of electronic and thermal Free Energies -1724.731139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6208 -2.6713 1.6179 4.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3847 -191.1853 -177.8843 12.7685 -0.3370 -7.3253

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