GENERAL INFO

Title: 69__cl_benzopiperidine_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477614
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C11H15BCl2N
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: -1428.10765044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8276 3.5892 -0.3999 6.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1504 -84.2828 -95.8301 5.7212 -0.6126 -2.2154

JOB |

Energies

Energy Value Units
SCF Done: -1428.10765044 Eh
Zero-point correction 0.254289 Eh
Thermal correction to Energy 0.267608 Eh
Thermal correction to Enthalpy 0.268552 Eh
Thermal correction to Gibbs Free Energy 0.213677 Eh
Sum of electronic and zero-point Energies -1427.853361 Eh
Sum of electronic and thermal Energies -1427.840043 Eh
Sum of electronic and thermal Enthalpies -1427.839098 Eh
Sum of electronic and thermal Free Energies -1427.893974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8276 3.5892 -0.3999 6.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1504 -84.2828 -95.8301 5.7212 -0.6126 -2.2154

Report data Creative Commons License
This HTML file Creative Commons License