GENERAL INFO
| Title: | system_P_TS-1b |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/801 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Miłaczewska, Anna |
| Formula: | C54H76FeN10O13 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -3753.98621522 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3753.9862152 | Eh |
Spin
S^2
S**2 before annihilation = 6.3956Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -18.7497 | -10.5954 | 21.7871 | 30.6348 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.3001 | -232.4086 | 302.9987 | 282.3297 | -470.0214 | -332.9023 |
Report data
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