GENERAL INFO
| Title: | TS10t-11t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9975 |
| 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: | -3434.53219576 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3434.5321958 | Eh |
Spin
S^2
S**2 before annihilation = 3.0265Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.0627 | -0.0693 | -2.1568 | 10.2915 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -358.1875 | -345.6239 | -285.3433 | 51.2220 | 1.2809 | -27.4051 |
Report data
This HTML file
