GENERAL INFO
| Title: | /Migratory_Insertion TS-3-4(endo) |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17800 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C43H60IN3NiO |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetone |
| Eps= 20.493000 | |
| Eps(inf)= 1.846337 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2095.68959104 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2095.689591 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.7251 | -28.9205 | -2.5506 | 29.5918 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -315.0451 | -278.0020 | -308.2086 | 20.2721 | 7.3250 | -54.5414 |
Report data
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