GENERAL INFO
| Title: | cu2-morph-pic |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65991 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C16H17CuN3O2 |
| 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 | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2575.66379372 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2575.6637937 | Eh |
Spin
S^2
S**2 before annihilation = 0.7559Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9018 | -14.4917 | 0.8763 | 14.5461 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -117.8835 | -132.8064 | -134.1086 | -0.3390 | -0.6342 | 1.0123 |
Report data
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