GENERAL INFO

Title: 68__h_benzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477872
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H18BN
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -509.558556831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3188 -7.2375 2.4752 9.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7803 -96.2712 -83.9409 -5.3624 2.3439 5.5664

JOB |

Energies

Energy Value Units
SCF Done: -509.558556831 Eh
Zero-point correction 0.274703 Eh
Thermal correction to Energy 0.286469 Eh
Thermal correction to Enthalpy 0.287414 Eh
Thermal correction to Gibbs Free Energy 0.237134 Eh
Sum of electronic and zero-point Energies -509.283854 Eh
Sum of electronic and thermal Energies -509.272087 Eh
Sum of electronic and thermal Enthalpies -509.271143 Eh
Sum of electronic and thermal Free Energies -509.321423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3188 -7.2375 2.4752 9.9214

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7803 -96.2712 -83.9409 -5.3624 2.3439 5.5664

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