GENERAL INFO

Title: 74__no2_benzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477689
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H15BN3O4
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: -917.823941843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5937 5.3807 2.0225 6.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7548 -92.7182 -106.9388 3.6780 -0.0361 -6.0085

JOB |

Energies

Energy Value Units
SCF Done: -917.823941843 Eh
Zero-point correction 0.277776 Eh
Thermal correction to Energy 0.293800 Eh
Thermal correction to Enthalpy 0.294744 Eh
Thermal correction to Gibbs Free Energy 0.234652 Eh
Sum of electronic and zero-point Energies -917.546166 Eh
Sum of electronic and thermal Energies -917.530142 Eh
Sum of electronic and thermal Enthalpies -917.529198 Eh
Sum of electronic and thermal Free Energies -917.589289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5937 5.3807 2.0225 6.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7548 -92.7182 -106.9388 3.6780 -0.0361 -6.0085

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