GENERAL INFO

Title: 47__me_tetramethylbenzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477906
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H30BN
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: -745.302413041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3225 -8.8774 1.4405 9.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4308 -135.7994 -118.2707 -46.4726 8.2417 1.3656

JOB |

Energies

Energy Value Units
SCF Done: -745.302413041 Eh
Zero-point correction 0.447660 Eh
Thermal correction to Energy 0.467426 Eh
Thermal correction to Enthalpy 0.468370 Eh
Thermal correction to Gibbs Free Energy 0.402799 Eh
Sum of electronic and zero-point Energies -744.854753 Eh
Sum of electronic and thermal Energies -744.834987 Eh
Sum of electronic and thermal Enthalpies -744.834043 Eh
Sum of electronic and thermal Free Energies -744.899614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3225 -8.8774 1.4405 9.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4307 -135.7994 -118.2707 -46.4725 8.2417 1.3656

JOB |

Energies

Energy Value Units
SCF Done: -745.454720556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6276 -9.2024 1.4988 10.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4962 -138.9555 -121.1423 -47.9696 8.5856 1.3636

JOB |

Energies

Energy Value Units
SCF Done: -745.454720556 Eh
Zero-point correction 0.444517 Eh
Thermal correction to Energy 0.464435 Eh
Thermal correction to Enthalpy 0.465379 Eh
Thermal correction to Gibbs Free Energy 0.399452 Eh
Sum of electronic and zero-point Energies -745.010203 Eh
Sum of electronic and thermal Energies -744.990285 Eh
Sum of electronic and thermal Enthalpies -744.989341 Eh
Sum of electronic and thermal Free Energies -745.055269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6276 -9.2024 1.4988 10.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4962 -138.9555 -121.1423 -47.9696 8.5856 1.3636

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