GENERAL INFO
| Title: | TS21-22 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9179 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 14 H 13 O 4 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: | -951.663377417 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -951.6633774 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4572 | -9.4506 | -0.5156 | 9.4757 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -105.4073 | -126.3147 | -118.6104 | -0.4254 | 2.2550 | 5.3241 |
Report data
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