GENERAL INFO

Title: 72__tbu_benzopiperidine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478035
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H34BN
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -824.052947107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0341 -3.4814 1.0999 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6314 -142.6936 -138.9604 -17.4900 9.5953 0.2236

JOB |

Energies

Energy Value Units
SCF Done: -824.052947107 Eh
Zero-point correction 0.497381 Eh
Thermal correction to Energy 0.519344 Eh
Thermal correction to Enthalpy 0.520288 Eh
Thermal correction to Gibbs Free Energy 0.449032 Eh
Sum of electronic and zero-point Energies -823.555566 Eh
Sum of electronic and thermal Energies -823.533603 Eh
Sum of electronic and thermal Enthalpies -823.532659 Eh
Sum of electronic and thermal Free Energies -823.603915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0341 -3.4814 1.0999 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6314 -142.6936 -138.9604 -17.4900 9.5953 0.2236

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