GENERAL INFO

Title: 69__cl_benzopiperidine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477836
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H16BCl2N
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: -1428.89511874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7726 6.9534 -1.7129 12.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2480 -110.2983 -106.9296 11.6312 -5.1741 -0.1683

JOB |

Energies

Energy Value Units
SCF Done: -1428.89511874 Eh
Zero-point correction 0.262140 Eh
Thermal correction to Energy 0.276038 Eh
Thermal correction to Enthalpy 0.276982 Eh
Thermal correction to Gibbs Free Energy 0.220599 Eh
Sum of electronic and zero-point Energies -1428.632978 Eh
Sum of electronic and thermal Energies -1428.619081 Eh
Sum of electronic and thermal Enthalpies -1428.618137 Eh
Sum of electronic and thermal Free Energies -1428.674520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7726 6.9534 -1.7129 12.9357

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2480 -110.2983 -106.9296 11.6312 -5.1741 -0.1683

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