GENERAL INFO
| Title: | 2t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9962 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C 20 H 21 Cu 2 N 1 O 8 |
| 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: | -1824.36999735 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1824.3699974 | Eh |
Spin
S^2
S**2 before annihilation = 2.0060Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7751 | 0.3182 | -3.2505 | 3.3567 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -185.8748 | -175.9734 | -171.3503 | -7.0241 | 7.0810 | -14.3988 |
Report data
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