GENERAL INFO
| Title: | 9t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9953 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 36 H 32 Cl 2 Cu 2 N 2 O 7 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: | -3434.56943014 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3434.5694301 | Eh |
Spin
S^2
S**2 before annihilation = 2.6877Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1869 | 9.5183 | 0.9347 | 9.5659 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -284.9064 | -287.6671 | -343.0006 | -38.0355 | 0.0197 | 55.3212 |
Report data
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