GENERAL INFO
| Title: | /Radical Abstractions/XAT/IRC IRC_reverse |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494994 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio: Sampedro, Diego: Sanosa, Nil |
| Formula: | C12H19BrN |
| Calculation type: | Single point Structure |
| Method(s): | wB97xD IRC - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3096.77137010 | Eh |
Spin
S^2
S**2 before annihilation = 0.7630Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 13.4377 | -1.9982 | -0.1987 | 13.5869 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.7731 | -88.6531 | -93.7321 | -0.8174 | 3.2813 | -0.0983 |
Intrinsic Reaction Coordinate
Setup
Energy Profile
Summary
Geometry
Report data
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