GENERAL INFO

Title: 000182584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 F 1 N 4 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: -1357.85962586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6553 -2.7512 -0.9283 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9574 -170.5243 -172.7018 -28.9141 -2.2186 2.5732

JOB |

Energies

Energy Value Units
SCF Done: -1357.85969166 Eh
Zero-point correction 0.421211 Eh
Thermal correction to Energy 0.446896 Eh
Thermal correction to Enthalpy 0.447840 Eh
Thermal correction to Gibbs Free Energy 0.360444 Eh
Sum of electronic and zero-point Energies -1357.438481 Eh
Sum of electronic and thermal Energies -1357.412795 Eh
Sum of electronic and thermal Enthalpies -1357.411851 Eh
Sum of electronic and thermal Free Energies -1357.499248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6461 -2.9091 -0.1249 3.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2009 -168.8495 -174.9224 27.3489 10.6326 -1.7074

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