GENERAL INFO
| Title: | /C_S/bigbasis I1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/329877 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Jesus, Jover |
| Formula: | C33H53NNiP2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3536.22754318 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3536.2275432 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1327 | -5.6294 | -0.6095 | 6.0507 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -211.4425 | -302.2883 | -253.7025 | -28.0283 | -0.2172 | -30.0561 |
Report data
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