GENERAL INFO
| Title: | /Ru-iPr-OAc-Second_Reaction-BSSE TS-4-I4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10058 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C37H58O3P2Ru |
| 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: | -2448.24663038 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2448.2466304 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2011 | -1.5313 | -1.4883 | 2.4501 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -287.9387 | -277.9320 | -287.9372 | -11.8769 | 21.4810 | 10.9337 |
Report data
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