GENERAL INFO
| Title: | I1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446514 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Jesus, Jover |
| Formula: | C27H36CuIN2 |
| 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 | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3099.10400605 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3099.104006 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.0912 | 2.1022 | 7.5530 | 11.2666 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -214.9603 | -200.1961 | -253.6289 | -3.9466 | -28.4684 | -8.7112 |
Report data
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