GENERAL INFO

Title: 49__f_tetramethylbenzopiperidine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477759
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H23BF2N
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: -864.935918837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9725 7.1323 -1.2551 11.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1543 -142.6221 -130.2913 18.4743 -2.8067 2.3228

JOB |

Energies

Energy Value Units
SCF Done: -864.935918837 Eh
Zero-point correction 0.360414 Eh
Thermal correction to Energy 0.378664 Eh
Thermal correction to Enthalpy 0.379608 Eh
Thermal correction to Gibbs Free Energy 0.316735 Eh
Sum of electronic and zero-point Energies -864.575505 Eh
Sum of electronic and thermal Energies -864.557255 Eh
Sum of electronic and thermal Enthalpies -864.556311 Eh
Sum of electronic and thermal Free Energies -864.619184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9725 7.1323 -1.2551 11.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1543 -142.6221 -130.2913 18.4743 -2.8067 2.3228

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