GENERAL INFO
| Title: | TS23-15 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9202 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 21 H 17 O 2 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: | -1070.19969069 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1070.1996907 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2354 | -8.2894 | 0.3550 | 9.3155 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.7441 | -158.4962 | -139.2506 | 15.4271 | -3.6869 | 1.1525 |
Report data
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