GENERAL INFO
| Title: | /Redox LCu2_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/53582 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Pérez-Soto, Raúl |
| Formula: | C21H22CuN2O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 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: | -1269.75238955 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1269.7523896 | Eh |
Spin
S^2
S**2 before annihilation = 0.7524Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.5253 | 52.2688 | 72.5722 | 89.6063 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -123.8291 | 176.1170 | 446.7021 | 28.8637 | 24.9883 | 394.1752 |
Report data
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