GENERAL INFO
| Title: | /Ru-iPr-OAc-First_Reaction-BSSE TS-I3-4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10068 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C29H52O3P2Ru |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2139.81426225 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2139.8142623 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2603 | -0.2992 | 5.5270 | 6.4239 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -249.3498 | -227.4523 | -246.9253 | -0.5839 | -5.7470 | 2.2756 |
Report data
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