GENERAL INFO

Title: 72__tbu_benzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477589
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H32BN
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: -822.882577786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3427 1.0121 -0.2368 1.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2180 -120.2942 -136.6507 -0.1575 -1.2902 -2.6448

JOB |

Energies

Energy Value Units
SCF Done: -822.882577786 Eh
Zero-point correction 0.480420 Eh
Thermal correction to Energy 0.502683 Eh
Thermal correction to Enthalpy 0.503627 Eh
Thermal correction to Gibbs Free Energy 0.431620 Eh
Sum of electronic and zero-point Energies -822.402158 Eh
Sum of electronic and thermal Energies -822.379895 Eh
Sum of electronic and thermal Enthalpies -822.378951 Eh
Sum of electronic and thermal Free Energies -822.450958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3427 1.0121 -0.2368 1.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2180 -120.2942 -136.6507 -0.1575 -1.2902 -2.6448

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