GENERAL INFO

Title: 70__f_benzopiperidine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477969
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: -708.154668273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 -5.7356 1.6796 6.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5134 -103.6252 -92.8068 -27.6189 9.0247 1.4828

JOB |

Energies

Energy Value Units
SCF Done: -708.154668273 Eh
Zero-point correction 0.257125 Eh
Thermal correction to Energy 0.269400 Eh
Thermal correction to Enthalpy 0.270344 Eh
Thermal correction to Gibbs Free Energy 0.218552 Eh
Sum of electronic and zero-point Energies -707.897543 Eh
Sum of electronic and thermal Energies -707.885268 Eh
Sum of electronic and thermal Enthalpies -707.884324 Eh
Sum of electronic and thermal Free Energies -707.936116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0369 -5.7356 1.6796 6.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5134 -103.6252 -92.8068 -27.6189 9.0247 1.4828

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