GENERAL INFO

Title: 73__cf3_benzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477499
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H14BF6N
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: -1182.51781593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9774 5.1933 0.2753 7.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0441 -74.8448 -127.3439 -3.9675 0.7607 -4.2571

JOB |

Energies

Energy Value Units
SCF Done: -1182.51781593 Eh
Zero-point correction 0.266416 Eh
Thermal correction to Energy 0.284453 Eh
Thermal correction to Enthalpy 0.285397 Eh
Thermal correction to Gibbs Free Energy 0.219562 Eh
Sum of electronic and zero-point Energies -1182.251400 Eh
Sum of electronic and thermal Energies -1182.233363 Eh
Sum of electronic and thermal Enthalpies -1182.232418 Eh
Sum of electronic and thermal Free Energies -1182.298254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9774 5.1933 0.2753 7.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0441 -74.8448 -127.3439 -3.9675 0.7607 -4.2571

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