GENERAL INFO
| Title: | 7t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9954 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 26 H 27 Cl 2 Cu 2 N 1 O 9 Ru 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 | DiPhenylEther |
| Eps= 3.730000 | |
| Eps(inf)= 2.492294 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3146.35830795 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3146.358308 | Eh |
Spin
S^2
S**2 before annihilation = 2.4505Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4019 | 3.7865 | -5.9380 | 9.5175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -282.2365 | -230.4592 | -308.4815 | -6.6000 | 44.9121 | -12.9262 |
Report data
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