GENERAL INFO

Title: 74__no2_benzopiperidine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477577
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H14BN3O4
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: -917.408597760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3262 3.3408 -0.0430 8.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6910 -88.0438 -117.2114 -7.6589 0.3250 -3.7132

JOB |

Energies

Energy Value Units
SCF Done: -917.408597760 Eh
Zero-point correction 0.260705 Eh
Thermal correction to Energy 0.277776 Eh
Thermal correction to Enthalpy 0.278720 Eh
Thermal correction to Gibbs Free Energy 0.214239 Eh
Sum of electronic and zero-point Energies -917.147893 Eh
Sum of electronic and thermal Energies -917.130822 Eh
Sum of electronic and thermal Enthalpies -917.129877 Eh
Sum of electronic and thermal Free Energies -917.194359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3262 3.3408 -0.0430 8.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6910 -88.0438 -117.2114 -7.6589 0.3250 -3.7132

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