GENERAL INFO

Title: 72__tbu_benzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477923
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H34BN
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: -824.070040578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9210 1.2499 -0.2191 10.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3651 -134.8587 -143.1344 6.7142 1.1182 0.2123

JOB |

Energies

Energy Value Units
SCF Done: -824.070040578 Eh
Zero-point correction 0.502708 Eh
Thermal correction to Energy 0.524904 Eh
Thermal correction to Enthalpy 0.525848 Eh
Thermal correction to Gibbs Free Energy 0.453428 Eh
Sum of electronic and zero-point Energies -823.567333 Eh
Sum of electronic and thermal Energies -823.545137 Eh
Sum of electronic and thermal Enthalpies -823.544193 Eh
Sum of electronic and thermal Free Energies -823.616613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9210 1.2499 -0.2191 10.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3651 -134.8587 -143.1344 6.7142 1.1182 0.2123

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