GENERAL INFO
| Title: | TS1S-H |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97224 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Puggioli, Alessio |
| Formula: | C102H86Br5N5O19Rh2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | ChloroBenzene |
| Eps= 5.696800 | |
| Eps(inf)= 2.322881 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -18733.0308280 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -18733.030828 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6467 | -1.8093 | -7.2338 | 7.4847 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -769.5000 | -814.0407 | -837.1963 | -5.8759 | -15.7489 | -13.7934 |
Report data
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