GENERAL INFO
| Title: | /Cationic_system/SP TS45-+-oss-2-SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42580 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C44H42CuN10O3S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - 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: | -3070.03796585 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3070.0379659 | Eh |
Spin
S^2
S**2 before annihilation = 0.9543Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1341 | 13.3879 | -1.5921 | 13.8417 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -294.9240 | -278.0676 | -283.7642 | 6.4723 | 33.2966 | -24.1550 |
Report data
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