GENERAL INFO

Title: 68__h_benzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477650
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: -508.783928876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7479 -0.9995 0.7475 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6335 -68.5675 -72.1555 -1.2254 0.4147 -1.8040

JOB |

Energies

Energy Value Units
SCF Done: -508.783928876 Eh
Zero-point correction 0.267683 Eh
Thermal correction to Energy 0.279124 Eh
Thermal correction to Enthalpy 0.280068 Eh
Thermal correction to Gibbs Free Energy 0.230607 Eh
Sum of electronic and zero-point Energies -508.516246 Eh
Sum of electronic and thermal Energies -508.504805 Eh
Sum of electronic and thermal Enthalpies -508.503861 Eh
Sum of electronic and thermal Free Energies -508.553322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7479 -0.9995 0.7475 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6335 -68.5675 -72.1555 -1.2254 0.4147 -1.8040

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