GENERAL INFO
| Title: | TS-RB1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26167 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C71H75Cu3N37O13 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Frozen section
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: | -10672.0491570 | Eh |
Spin
S^2
S**2 before annihilation = 3.7569Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.3290 | -27.1953 | 113.8989 | 117.3297 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -411.3698 | 334.1736 | -4455.5303 | 664.6918 | -2155.2632 | -1538.3845 |
Report data
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