GENERAL INFO

Title: 73__cf3_benzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477833
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H16BF6N
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1183.72770962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3880 4.1403 2.0746 14.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1779 -117.3935 -129.1687 9.5274 -3.2951 -2.6734

JOB |

Energies

Energy Value Units
SCF Done: -1183.72770962 Eh
Zero-point correction 0.288738 Eh
Thermal correction to Energy 0.307622 Eh
Thermal correction to Enthalpy 0.308566 Eh
Thermal correction to Gibbs Free Energy 0.240262 Eh
Sum of electronic and zero-point Energies -1183.438972 Eh
Sum of electronic and thermal Energies -1183.420088 Eh
Sum of electronic and thermal Enthalpies -1183.419143 Eh
Sum of electronic and thermal Free Energies -1183.487448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3880 4.1403 2.0746 14.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1779 -117.3935 -129.1687 9.5274 -3.2951 -2.6734

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