GENERAL INFO
| Title: | 26p |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9189 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 29 H 25 Rh 1 |
| 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: | -1229.34365117 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1229.3436512 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9423 | 0.7661 | 0.3710 | 1.2699 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -182.8215 | -183.3913 | -186.9089 | -1.3001 | 4.6006 | -5.2356 |
Report data
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