GENERAL INFO
| Title: | /Ru-iPr-Cl-Second_Reaction-BSSE I2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10049 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C35H55ClOP2Ru |
| 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: | -2679.99006765 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2679.9900676 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3074 | -2.1107 | -5.6092 | 6.1342 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -276.4348 | -269.9938 | -266.9104 | -8.5613 | 24.1174 | 3.0596 |
Report data
This HTML file
