GENERAL INFO
| Title: | /Cationic_system/SP i9-+-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42582 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C50H47CuIN10O3S |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3313.17734917 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3313.1773492 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.9619 | -17.2929 | -5.0494 | 22.1935 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -329.1734 | -399.5235 | -318.6273 | -72.0687 | -10.9434 | -26.3467 |
Report data
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