GENERAL INFO

Title: 000210934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28F3N3O
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: -1392.40505637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4621 1.9279 5.7912 6.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0568 -183.1504 -172.9400 12.3778 -8.9202 -5.2826

JOB |

Energies

Energy Value Units
SCF Done: -1392.40492921 Eh
Zero-point correction 0.463593 Eh
Thermal correction to Energy 0.491073 Eh
Thermal correction to Enthalpy 0.492017 Eh
Thermal correction to Gibbs Free Energy 0.401806 Eh
Sum of electronic and zero-point Energies -1391.941336 Eh
Sum of electronic and thermal Energies -1391.913856 Eh
Sum of electronic and thermal Enthalpies -1391.912912 Eh
Sum of electronic and thermal Free Energies -1392.003123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 1.3130 5.8724 6.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4204 -186.2216 -173.4838 13.4834 -9.3693 -3.8314

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