GENERAL INFO
| Title: | TS-entLL2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/26161 |
| 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: | -11056.6823961 | Eh |
Spin
S^2
S**2 before annihilation = 3.7568Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2985 | -36.4379 | 108.7779 | 114.7660 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -604.3447 | 694.6942 | -4265.6344 | 769.2905 | -2103.7659 | -1303.9747 |
Report data
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