GENERAL INFO

Title: 70__f_benzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477635
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H15BF2N
Calculation type: Geometry optimization Structure
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -707.422298223 Eh
Zero-point correction 0.286597 Eh
Thermal correction to Energy 0.297993 Eh
Thermal correction to Enthalpy 0.298937 Eh
Thermal correction to Gibbs Free Energy 0.249178 Eh
Sum of electronic and zero-point Energies -707.135701 Eh
Sum of electronic and thermal Energies -707.124305 Eh
Sum of electronic and thermal Enthalpies -707.123361 Eh
Sum of electronic and thermal Free Energies -707.173120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0177 -3.7833 -1.0205 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9549 -76.9381 -79.2583 4.1770 -1.9987 0.3968

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