GENERAL INFO

Title: 72__tbu_benzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477700
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C19H33BN
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: -823.309252795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1025 0.0091 0.3129 6.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4884 -110.3258 -123.2255 4.3258 0.4150 0.6258

JOB |

Energies

Energy Value Units
SCF Done: -823.309252795 Eh
Zero-point correction 0.496841 Eh
Thermal correction to Energy 0.518906 Eh
Thermal correction to Enthalpy 0.519850 Eh
Thermal correction to Gibbs Free Energy 0.448596 Eh
Sum of electronic and zero-point Energies -822.812411 Eh
Sum of electronic and thermal Energies -822.790347 Eh
Sum of electronic and thermal Enthalpies -822.789403 Eh
Sum of electronic and thermal Free Energies -822.860657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1025 0.0091 0.3129 6.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4884 -110.3258 -123.2255 4.3258 0.4150 0.6258

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