GENERAL INFO

Title: 69__cl_benzopiperidine_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477948
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H16BCl2N
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -1428.85339530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3957 -5.8830 -0.2538 7.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0301 -114.5293 -109.2081 7.4363 3.0209 -0.2107

JOB |

Energies

Energy Value Units
SCF Done: -1428.85339530 Eh
Zero-point correction 0.253732 Eh
Thermal correction to Energy 0.267488 Eh
Thermal correction to Enthalpy 0.268432 Eh
Thermal correction to Gibbs Free Energy 0.212399 Eh
Sum of electronic and zero-point Energies -1428.599663 Eh
Sum of electronic and thermal Energies -1428.585907 Eh
Sum of electronic and thermal Enthalpies -1428.584963 Eh
Sum of electronic and thermal Free Energies -1428.640996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3957 -5.8830 -0.2538 7.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0301 -114.5293 -109.2081 7.4363 3.0209 -0.2107

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