GENERAL INFO

Title: 49__f_tetramethylbenzopiperidine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477983
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: -865.196502694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6194 -5.1956 0.8526 5.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8116 -125.3318 -115.6513 -25.3934 4.7413 0.8080

JOB |

Energies

Energy Value Units
SCF Done: -865.203974683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1774 -5.1583 0.8094 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0668 -124.7700 -115.4460 -26.3328 4.6252 0.6789

JOB |

Energies

Energy Value Units
SCF Done: -865.203974683 Eh
Zero-point correction 0.372002 Eh
Thermal correction to Energy 0.390123 Eh
Thermal correction to Enthalpy 0.391067 Eh
Thermal correction to Gibbs Free Energy 0.328033 Eh
Sum of electronic and zero-point Energies -864.831972 Eh
Sum of electronic and thermal Energies -864.813851 Eh
Sum of electronic and thermal Enthalpies -864.812907 Eh
Sum of electronic and thermal Free Energies -864.875941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1774 -5.1583 0.8094 5.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0668 -124.7700 -115.4460 -26.3328 4.6252 0.6789

JOB |

Energies

Energy Value Units
SCF Done: -865.408380211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 -5.4507 0.8575 5.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0828 -128.3914 -118.4891 -27.1766 4.8468 0.7392

JOB |

Energies

Energy Value Units
SCF Done: -865.408380211 Eh
Zero-point correction 0.369042 Eh
Thermal correction to Energy 0.387349 Eh
Thermal correction to Enthalpy 0.388293 Eh
Thermal correction to Gibbs Free Energy 0.324751 Eh
Sum of electronic and zero-point Energies -865.039338 Eh
Sum of electronic and thermal Energies -865.021032 Eh
Sum of electronic and thermal Enthalpies -865.020087 Eh
Sum of electronic and thermal Free Energies -865.083630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 -5.4507 0.8575 5.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0828 -128.3914 -118.4891 -27.1766 4.8468 0.7392

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