GENERAL INFO
| Title: | /Ru-iPr-OAc-First_Reaction-BSSE I3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10071 |
| 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: | -2139.82086917 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2139.8208692 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4079 | 0.3876 | 6.2795 | 6.7365 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -244.4608 | -227.7225 | -250.7171 | -0.7059 | -2.7289 | 0.5107 |
Report data
This HTML file
