GENERAL INFO

Title: 000128919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 F 3 N 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: -1280.43765899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3481 -3.3130 0.2819 4.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2704 -149.9063 -170.6777 -21.9759 -6.2528 2.0397

JOB |

Energies

Energy Value Units
SCF Done: -1280.43768190 Eh
Zero-point correction 0.395750 Eh
Thermal correction to Energy 0.419947 Eh
Thermal correction to Enthalpy 0.420891 Eh
Thermal correction to Gibbs Free Energy 0.337178 Eh
Sum of electronic and zero-point Energies -1280.041932 Eh
Sum of electronic and thermal Energies -1280.017735 Eh
Sum of electronic and thermal Enthalpies -1280.016791 Eh
Sum of electronic and thermal Free Energies -1280.100504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3998 3.2257 0.5510 4.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6572 -148.4810 -170.8863 -20.8994 4.4689 -0.4946

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