GENERAL INFO
| Title: | 6t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9969 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 24 H 23 Cl 2 Cu 2 N 1 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: | -2917.29958620 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2917.2995862 | Eh |
Spin
S^2
S**2 before annihilation = 2.4908Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.2301 | 2.2901 | -1.2455 | 10.5571 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -291.7507 | -225.3319 | -245.5953 | 27.6529 | 9.4179 | 4.5576 |
Report data
This HTML file
