GENERAL INFO
| Title: | 20t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9973 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 20 H 19 Cl 1 N 1 O 3 Ru 1 |
| Calculation type: | Single point Structure |
| Method(s): | UB97D - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -1607.97597409 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1607.9759741 | Eh |
Spin
S^2
S**2 before annihilation = 0.7554Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.7773 | 4.0689 | 3.2589 | 7.7816 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.2838 | -161.9928 | -164.5807 | -35.2269 | -30.2393 | -7.0113 |
Report data
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