GENERAL INFO

Title: 71__me_benzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477892
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: -588.076612076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9746 -8.5216 2.2591 9.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0810 -111.5605 -94.2827 -43.2740 13.4966 0.9706

JOB |

Energies

Energy Value Units
SCF Done: -588.076612076 Eh
Zero-point correction 0.333843 Eh
Thermal correction to Energy 0.348661 Eh
Thermal correction to Enthalpy 0.349605 Eh
Thermal correction to Gibbs Free Energy 0.292497 Eh
Sum of electronic and zero-point Energies -587.742769 Eh
Sum of electronic and thermal Energies -587.727951 Eh
Sum of electronic and thermal Enthalpies -587.727007 Eh
Sum of electronic and thermal Free Energies -587.784115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9746 -8.5216 2.2591 9.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0810 -111.5605 -94.2827 -43.2740 13.4966 0.9706

JOB |

Energies

Energy Value Units
SCF Done: -588.199471282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2392 -8.7481 2.3060 9.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1677 -114.2345 -96.8648 -44.2413 13.9732 0.9528

JOB |

Energies

Energy Value Units
SCF Done: -588.199471282 Eh
Zero-point correction 0.331765 Eh
Thermal correction to Energy 0.346617 Eh
Thermal correction to Enthalpy 0.347561 Eh
Thermal correction to Gibbs Free Energy 0.290466 Eh
Sum of electronic and zero-point Energies -587.867706 Eh
Sum of electronic and thermal Energies -587.852855 Eh
Sum of electronic and thermal Enthalpies -587.851910 Eh
Sum of electronic and thermal Free Energies -587.909005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2392 -8.7481 2.3060 9.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1677 -114.2345 -96.8648 -44.2413 13.9732 0.9528

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