GENERAL INFO
| Title: | /SPE CATALYST_SPE |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1103 |
| Program: | Gaussian 09 AM64L-G09RevD.01 |
| Author: | Artigas, Albert |
| Formula: | C 16 H 20 P 2 Rh 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | o-DiChloroBenzene |
| Eps= 9.994900 | |
| Eps(inf)= 2.407152 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2454.76086119 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2454.7608612 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.8946 | -0.0078 | -0.0002 | 7.8946 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.3460 | -159.3322 | -164.1784 | -0.0162 | 0.0034 | -1.5327 |
Report data
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