GENERAL INFO

Title: 73__cf3_benzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477611
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: -1182.89477803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3340 5.6442 1.3364 10.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4000 -95.1685 -112.5180 5.3608 -6.7487 -5.2713

JOB |

Energies

Energy Value Units
SCF Done: -1182.89477803 Eh
Zero-point correction 0.280699 Eh
Thermal correction to Energy 0.299304 Eh
Thermal correction to Enthalpy 0.300248 Eh
Thermal correction to Gibbs Free Energy 0.233256 Eh
Sum of electronic and zero-point Energies -1182.614079 Eh
Sum of electronic and thermal Energies -1182.595474 Eh
Sum of electronic and thermal Enthalpies -1182.594530 Eh
Sum of electronic and thermal Free Energies -1182.661522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3340 5.6442 1.3364 10.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4000 -95.1685 -112.5180 5.3608 -6.7487 -5.2713

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