GENERAL INFO
| Title: | TS7-8 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9196 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 18 H 23 Cl 2 Cu 2 O 10 Rh 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB97D - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
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: | -2875.36147839 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2875.3614784 | Eh |
Spin
S^2
S**2 before annihilation = 2.0050Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6579 | -1.2437 | -1.3190 | 1.9286 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -195.1188 | -254.6218 | -238.4264 | -7.3128 | 6.4763 | -14.3843 |
Report data
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