GENERAL INFO

Title: 73__cf3_benzopiperidine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477945
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H16BF6N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1183.68005287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9987 -6.8851 -0.5577 8.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5870 -135.6775 -130.6351 9.2720 3.0890 0.2030

JOB |

Energies

Energy Value Units
SCF Done: -1183.68005287 Eh
Zero-point correction 0.279849 Eh
Thermal correction to Energy 0.298923 Eh
Thermal correction to Enthalpy 0.299868 Eh
Thermal correction to Gibbs Free Energy 0.230093 Eh
Sum of electronic and zero-point Energies -1183.400204 Eh
Sum of electronic and thermal Energies -1183.381129 Eh
Sum of electronic and thermal Enthalpies -1183.380185 Eh
Sum of electronic and thermal Free Energies -1183.449960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9987 -6.8851 -0.5577 8.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5870 -135.6775 -130.6351 9.2720 3.0890 0.2030

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