GENERAL INFO

Title: 73__cf3_benzopiperidine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477721
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H15BF6N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1183.23924192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6769 2.5704 1.7422 8.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9034 -136.7266 -141.1080 8.1753 -0.5355 -1.5844

JOB |

Energies

Energy Value Units
SCF Done: -1183.23924192 Eh
Zero-point correction 0.273166 Eh
Thermal correction to Energy 0.291789 Eh
Thermal correction to Enthalpy 0.292733 Eh
Thermal correction to Gibbs Free Energy 0.225960 Eh
Sum of electronic and zero-point Energies -1182.966076 Eh
Sum of electronic and thermal Energies -1182.947453 Eh
Sum of electronic and thermal Enthalpies -1182.946509 Eh
Sum of electronic and thermal Free Energies -1183.013282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6769 2.5704 1.7422 8.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9034 -136.7266 -141.1080 8.1753 -0.5355 -1.5844

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