GENERAL INFO

Title: 000184841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1264.49370138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6841 0.7267 -2.3400 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3190 -168.2215 -159.4842 29.0444 -18.0927 -0.8725

JOB |

Energies

Energy Value Units
SCF Done: -1264.49364690 Eh
Zero-point correction 0.399580 Eh
Thermal correction to Energy 0.423050 Eh
Thermal correction to Enthalpy 0.423994 Eh
Thermal correction to Gibbs Free Energy 0.340933 Eh
Sum of electronic and zero-point Energies -1264.094067 Eh
Sum of electronic and thermal Energies -1264.070597 Eh
Sum of electronic and thermal Enthalpies -1264.069653 Eh
Sum of electronic and thermal Free Energies -1264.152714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6126 1.4895 2.1080 5.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1972 -164.4539 -160.6332 -32.6665 -10.1627 3.1213

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