GENERAL INFO
| Title: | 15t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9970 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 8 H 14 Cu 2 O 9 |
| 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: | -1383.56254280 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1383.5625428 | Eh |
Spin
S^2
S**2 before annihilation = 2.0055Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.9382 | -1.8298 | 0.2160 | 2.0676 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -130.4330 | -116.7632 | -110.9831 | 3.2616 | 11.2012 | -1.8944 |
Report data
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