GENERAL INFO

Title: 74__no2_benzopiperidine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477799
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: -918.172588853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6070 6.3076 -1.2860 12.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1425 -132.3766 -137.2131 16.7544 -3.1655 -2.4484

JOB |

Energies

Energy Value Units
SCF Done: -918.172588853 Eh
Zero-point correction 0.270627 Eh
Thermal correction to Energy 0.287207 Eh
Thermal correction to Enthalpy 0.288151 Eh
Thermal correction to Gibbs Free Energy 0.225818 Eh
Sum of electronic and zero-point Energies -917.901962 Eh
Sum of electronic and thermal Energies -917.885382 Eh
Sum of electronic and thermal Enthalpies -917.884438 Eh
Sum of electronic and thermal Free Energies -917.946771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6070 6.3076 -1.2860 12.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1425 -132.3765 -137.2131 16.7544 -3.1655 -2.4484

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