GENERAL INFO

Title: 68__h_benzopiperidine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477760
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H17BN
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -509.053815761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8253 -8.9182 1.1876 10.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2793 -113.8191 -91.9440 -7.7032 0.9965 3.9308

JOB |

Energies

Energy Value Units
SCF Done: -509.053815761 Eh
Zero-point correction 0.259870 Eh
Thermal correction to Energy 0.271121 Eh
Thermal correction to Enthalpy 0.272065 Eh
Thermal correction to Gibbs Free Energy 0.223594 Eh
Sum of electronic and zero-point Energies -508.793946 Eh
Sum of electronic and thermal Energies -508.782695 Eh
Sum of electronic and thermal Enthalpies -508.781751 Eh
Sum of electronic and thermal Free Energies -508.830222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8253 -8.9182 1.1876 10.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2793 -113.8191 -91.9440 -7.7032 0.9965 3.9308

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