GENERAL INFO

Title: 71__me_benzopiperidine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477780
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C13H21BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -587.692105287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.9640 -10.6873 0.1758 23.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6032 -135.7642 -107.1735 -49.7027 2.5017 1.8459

JOB |

Energies

Energy Value Units
SCF Done: -587.692105287 Eh
Zero-point correction 0.316651 Eh
Thermal correction to Energy 0.331086 Eh
Thermal correction to Enthalpy 0.332030 Eh
Thermal correction to Gibbs Free Energy 0.276443 Eh
Sum of electronic and zero-point Energies -587.375454 Eh
Sum of electronic and thermal Energies -587.361019 Eh
Sum of electronic and thermal Enthalpies -587.360075 Eh
Sum of electronic and thermal Free Energies -587.415662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.9640 -10.6873 0.1758 23.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6032 -135.7642 -107.1735 -49.7027 2.5017 1.8459

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