GENERAL INFO
| Title: | CpRhCl2_dimer |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9192 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 10 H 10 Cl 4 Rh 2 |
| Calculation type: | Single point Structure |
| Method(s): | RB97D - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | o-Xylene |
| Eps= 2.545400 | |
| Eps(inf)= 2.266530 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2447.50660355 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2447.5066036 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.5034 | -1.8554 | 1.9409 | 4.4140 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -180.4584 | -125.1984 | -112.4528 | 4.3450 | -1.6612 | -26.1754 |
Report data
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