GENERAL INFO

Title: 49__f_tetramethylbenzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477649
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: -864.681349674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7876 2.8829 -0.3088 4.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1225 -99.7798 -99.0827 8.4147 -0.7583 0.2999

JOB |

Energies

Energy Value Units
SCF Done: -864.681349674 Eh
Zero-point correction 0.369576 Eh
Thermal correction to Energy 0.387397 Eh
Thermal correction to Enthalpy 0.388342 Eh
Thermal correction to Gibbs Free Energy 0.326115 Eh
Sum of electronic and zero-point Energies -864.311774 Eh
Sum of electronic and thermal Energies -864.293952 Eh
Sum of electronic and thermal Enthalpies -864.293008 Eh
Sum of electronic and thermal Free Energies -864.355234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7876 2.8829 -0.3088 4.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1225 -99.7798 -99.0827 8.4147 -0.7583 0.2999

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