GENERAL INFO

Title: 74__no2_benzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477911
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H16BN3O4
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -918.655170491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8462 7.8779 0.1926 15.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3756 -115.4648 -119.1413 14.6234 -9.2203 -5.6845

JOB |

Energies

Energy Value Units
SCF Done: -918.655170491 Eh
Zero-point correction 0.285675 Eh
Thermal correction to Energy 0.302498 Eh
Thermal correction to Enthalpy 0.303443 Eh
Thermal correction to Gibbs Free Energy 0.239188 Eh
Sum of electronic and zero-point Energies -918.369495 Eh
Sum of electronic and thermal Energies -918.352672 Eh
Sum of electronic and thermal Enthalpies -918.351728 Eh
Sum of electronic and thermal Free Energies -918.415983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8462 7.8779 0.1926 15.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3756 -115.4648 -119.1413 14.6234 -9.2203 -5.6845

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