GENERAL INFO
| Title: | TS4_prim |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1346 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Miłaczewska, Anna |
| Formula: | C31H70FeN14O17 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 2 5 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 4.000000 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3393.64468441 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3393.6446844 | Eh |
Spin
S^2
S**2 before annihilation = 6.0069Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -38.6648 | 47.3314 | -30.8252 | 68.4501 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -12.4393 | -24.8397 | 77.7847 | -174.2382 | 83.5093 | -96.7507 |
Report data
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