GENERAL INFO

Title: 47__me_tetramethylbenzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477684
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C17H29BN
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: -744.700287581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9810 -0.8368 1.1463 26.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
48.9842 -97.0855 -104.7634 -7.8863 7.4615 -2.7272

JOB |

Energies

Energy Value Units
SCF Done: -744.700287581 Eh
Zero-point correction 0.438318 Eh
Thermal correction to Energy 0.457820 Eh
Thermal correction to Enthalpy 0.458764 Eh
Thermal correction to Gibbs Free Energy 0.393501 Eh
Sum of electronic and zero-point Energies -744.261970 Eh
Sum of electronic and thermal Energies -744.242467 Eh
Sum of electronic and thermal Enthalpies -744.241523 Eh
Sum of electronic and thermal Free Energies -744.306787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.9810 -0.8368 1.1463 26.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
48.9842 -97.0855 -104.7634 -7.8863 7.4615 -2.7272

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