GENERAL INFO

Title: 49__f_tetramethylbenzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477871
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C15H24BF2N
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -865.226014347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9641 6.5444 -0.2402 11.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9312 -122.5880 -111.4206 15.8005 -1.3049 0.5887

JOB |

Energies

Energy Value Units
SCF Done: -865.226014347 Eh
Zero-point correction 0.378972 Eh
Thermal correction to Energy 0.397200 Eh
Thermal correction to Enthalpy 0.398145 Eh
Thermal correction to Gibbs Free Energy 0.334482 Eh
Sum of electronic and zero-point Energies -864.847042 Eh
Sum of electronic and thermal Energies -864.828814 Eh
Sum of electronic and thermal Enthalpies -864.827870 Eh
Sum of electronic and thermal Free Energies -864.891533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9641 6.5444 -0.2402 11.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9312 -122.5881 -111.4206 15.8005 -1.3049 0.5887

JOB |

Energies

Energy Value Units
SCF Done: -865.436222215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1731 7.0066 -0.7876 12.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1899 -125.3886 -114.4268 18.4503 -2.1347 1.3347

JOB |

Energies

Energy Value Units
SCF Done: -865.436222215 Eh
Zero-point correction 0.376364 Eh
Thermal correction to Energy 0.394731 Eh
Thermal correction to Enthalpy 0.395675 Eh
Thermal correction to Gibbs Free Energy 0.331670 Eh
Sum of electronic and zero-point Energies -865.059859 Eh
Sum of electronic and thermal Energies -865.041491 Eh
Sum of electronic and thermal Enthalpies -865.040547 Eh
Sum of electronic and thermal Free Energies -865.104552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1731 7.0066 -0.7876 12.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1899 -125.3886 -114.4268 18.4503 -2.1347 1.3347

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