GENERAL INFO
| Title: | IRC-TS-3e_3H |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194126 |
| Program: | Gaussian 09 ES64L-G09RevD.01 |
| Author: | Lang, Zhongling |
| Formula: | H9O24PtW6 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | -2 2 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2337.25490668 | Eh |
Spin
S^2
S**2 before annihilation = 0.7523Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0591 | 0.9022 | -1.8483 | 2.9103 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -442.0107 | -421.1699 | -364.5398 | 10.2838 | -15.7925 | -81.8330 |
Report data
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