GENERAL INFO
| Title: | /Cationic_system/SP i4-+-t-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42588 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C36H34CuN10O3S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
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: | -2760.26980218 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2760.2698022 | Eh |
Spin
S^2
S**2 before annihilation = 2.0104Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.8670 | -15.1498 | -2.0027 | 16.7536 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -233.8873 | -252.4982 | -237.9175 | -7.8099 | 55.1449 | -12.0333 |
Report data
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