GENERAL INFO

Title: 000211560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22F3N3O2
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: -1502.02379367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7175 4.2544 1.8009 5.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0354 -176.6307 -179.7281 -3.8772 0.4890 12.7002

JOB |

Energies

Energy Value Units
SCF Done: -1502.02378511 Eh
Zero-point correction 0.408865 Eh
Thermal correction to Energy 0.436196 Eh
Thermal correction to Enthalpy 0.437140 Eh
Thermal correction to Gibbs Free Energy 0.344333 Eh
Sum of electronic and zero-point Energies -1501.614920 Eh
Sum of electronic and thermal Energies -1501.587589 Eh
Sum of electronic and thermal Enthalpies -1501.586645 Eh
Sum of electronic and thermal Free Energies -1501.679452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6140 -5.6923 -1.5441 5.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0756 -174.8571 -180.9956 -6.4762 -7.4423 10.1507

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