GENERAL INFO

Title: 71__me_benzopiperidine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478004
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H22BN
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: -588.061605714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1777 -3.3649 0.8208 4.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0498 -98.5416 -95.2829 -16.6444 5.2883 -0.2289

JOB |

Energies

Energy Value Units
SCF Done: -588.061585043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0977 -3.1239 0.7913 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0548 -97.9149 -95.2796 -15.3715 5.1410 -0.2240

JOB |

Energies

Energy Value Units
SCF Done: -588.061585043 Eh
Zero-point correction 0.327727 Eh
Thermal correction to Energy 0.342494 Eh
Thermal correction to Enthalpy 0.343438 Eh
Thermal correction to Gibbs Free Energy 0.286690 Eh
Sum of electronic and zero-point Energies -587.733858 Eh
Sum of electronic and thermal Energies -587.719092 Eh
Sum of electronic and thermal Enthalpies -587.718147 Eh
Sum of electronic and thermal Free Energies -587.774895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0977 -3.1239 0.7913 3.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0548 -97.9149 -95.2796 -15.3715 5.1410 -0.2240

JOB |

Energies

Energy Value Units
SCF Done: -588.183660527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 -3.3678 0.8861 4.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2744 -100.4544 -97.7516 -16.4308 5.8290 -0.1834

JOB |

Energies

Energy Value Units
SCF Done: -588.183660527 Eh
Zero-point correction 0.325559 Eh
Thermal correction to Energy 0.340403 Eh
Thermal correction to Enthalpy 0.341347 Eh
Thermal correction to Gibbs Free Energy 0.284357 Eh
Sum of electronic and zero-point Energies -587.858102 Eh
Sum of electronic and thermal Energies -587.843258 Eh
Sum of electronic and thermal Enthalpies -587.842314 Eh
Sum of electronic and thermal Free Energies -587.899303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 -3.3678 0.8861 4.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2744 -100.4544 -97.7516 -16.4308 5.8290 -0.1834

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