GENERAL INFO

Title: 70__f_benzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477857
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H16BF2N
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: -708.186882399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9497 -7.2989 -3.7668 10.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5791 -97.6505 -94.5116 4.0996 0.8043 -4.4201

JOB |

Energies

Energy Value Units
Zero-point correction 0.273415 Eh
Thermal correction to Energy 0.285484 Eh
Thermal correction to Enthalpy 0.286428 Eh
Thermal correction to Gibbs Free Energy 0.235145 Eh
Sum of electronic and zero-point Energies -707.913468 Eh
Sum of electronic and thermal Energies -707.901399 Eh
Sum of electronic and thermal Enthalpies -707.900455 Eh
Sum of electronic and thermal Free Energies -707.951737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9497 -7.2989 -3.7668 10.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5791 -97.6505 -94.5116 4.0996 0.8043 -4.4201

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