GENERAL INFO
| Title: | TS-LL1 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26163 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C79H83Cu3N37O14 |
| 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: | -11056.6895516 | Eh |
Spin
S^2
S**2 before annihilation = 3.7568Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.9505 | -38.0740 | 116.2085 | 122.4841 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -396.4156 | 719.9473 | -4565.3420 | 877.5589 | -2206.7591 | -1447.4209 |
Report data
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