GENERAL INFO

Title: 000208917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 F 1 N 3 O 1
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: -1227.34898168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7602 0.5098 1.8296 2.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4035 -158.9451 -161.5184 -8.2495 9.3530 -1.5097

JOB |

Energies

Energy Value Units
SCF Done: -1227.34887369 Eh
Zero-point correction 0.400203 Eh
Thermal correction to Energy 0.422493 Eh
Thermal correction to Enthalpy 0.423437 Eh
Thermal correction to Gibbs Free Energy 0.346742 Eh
Sum of electronic and zero-point Energies -1226.948670 Eh
Sum of electronic and thermal Energies -1226.926381 Eh
Sum of electronic and thermal Enthalpies -1226.925437 Eh
Sum of electronic and thermal Free Energies -1227.002131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8332 -0.5191 -1.7535 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5848 -158.4400 -161.7323 6.5533 -10.3604 -1.9942

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