GENERAL INFO

Title: 000130244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 F 3 N 6 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: -1626.23170806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1171 2.1158 -0.8413 6.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0656 -189.9097 -167.4861 20.9246 5.1138 3.9391

JOB |

Energies

Energy Value Units
SCF Done: -1626.23171352 Eh
Zero-point correction 0.381916 Eh
Thermal correction to Energy 0.411469 Eh
Thermal correction to Enthalpy 0.412413 Eh
Thermal correction to Gibbs Free Energy 0.314508 Eh
Sum of electronic and zero-point Energies -1625.849797 Eh
Sum of electronic and thermal Energies -1625.820245 Eh
Sum of electronic and thermal Enthalpies -1625.819300 Eh
Sum of electronic and thermal Free Energies -1625.917206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2555 -0.3596 -1.8301 6.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7612 -171.1427 -188.6479 9.9510 22.6371 0.9082

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