GENERAL INFO
| Title: | /radicals/bigbasis I0_rad |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337222 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover |
| Formula: | C34H60NiP2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3523.63845419 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3523.6384542 | Eh |
Spin
S^2
S**2 before annihilation = 0.7619Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 39.3074 | 22.2417 | 22.7876 | 50.5869 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 103.0439 | -123.6284 | -122.3390 | 181.9315 | 180.0065 | 105.5306 |
Report data
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