GENERAL INFO
| Title: | TS8t-9t-C4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9963 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 38 H 36 Cl 2 Cu 2 N 2 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: | -3663.57547132 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3663.5773157 | Eh |
Spin
S^2
S**2 before annihilation = 2.4915Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4584 | 7.0492 | -0.5498 | 7.8711 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -250.8976 | -305.1221 | -358.5939 | -25.2484 | -43.7177 | 35.8068 |
Report data
This HTML file
