GENERAL INFO

Title: 68__h_benzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477538
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H16BN
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: -508.357922216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 1.9280 -0.4352 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4610 -61.8456 -80.5018 1.0245 1.1356 -4.7291

JOB |

Energies

Energy Value Units
SCF Done: -508.357922216 Eh
Zero-point correction 0.252107 Eh
Thermal correction to Energy 0.263469 Eh
Thermal correction to Enthalpy 0.264413 Eh
Thermal correction to Gibbs Free Energy 0.215243 Eh
Sum of electronic and zero-point Energies -508.105815 Eh
Sum of electronic and thermal Energies -508.094453 Eh
Sum of electronic and thermal Enthalpies -508.093509 Eh
Sum of electronic and thermal Free Energies -508.142679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3694 1.9280 -0.4352 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4610 -61.8456 -80.5018 1.0245 1.1356 -4.7291

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