GENERAL INFO

Title: 47__me_tetramethylbenzopiperidine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477794
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: -744.942314303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.0133 -9.5699 0.6901 24.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3656 -163.5750 -137.9224 -45.1621 3.4299 2.3234

JOB |

Energies

Energy Value Units
SCF Done: -744.942314303 Eh
Zero-point correction 0.428189 Eh
Thermal correction to Energy 0.448353 Eh
Thermal correction to Enthalpy 0.449297 Eh
Thermal correction to Gibbs Free Energy 0.382563 Eh
Sum of electronic and zero-point Energies -744.514125 Eh
Sum of electronic and thermal Energies -744.493961 Eh
Sum of electronic and thermal Enthalpies -744.493017 Eh
Sum of electronic and thermal Free Energies -744.559752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.0133 -9.5699 0.6901 24.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3656 -163.5750 -137.9224 -45.1621 3.4299 2.3234

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