GENERAL INFO
| Title: | /NLE LCu2W2OTf2_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53632 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C23H26CuF6N2O10S2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3346.63335497 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3346.633355 | Eh |
Spin
S^2
S**2 before annihilation = 0.7520Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.3636 | 5.7335 | -4.3198 | 8.4009 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -272.5996 | -155.3196 | -287.8274 | 107.1161 | 28.7955 | -31.9411 |
Report data
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