GENERAL INFO
| Title: | 1B |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1345 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Miłaczewska, Anna |
| Formula: | C31H69FeN14O17 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 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: | -3393.18673380 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3393.1867338 | Eh |
Spin
S^2
S**2 before annihilation = 6.0630Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.9706 | 39.4850 | 4.1517 | 39.9007 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -256.1238 | -3.3136 | -195.7175 | -76.6978 | -135.6542 | -2.7378 |
Report data
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