GENERAL INFO
| Title: | 3t |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9948 |
| 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: | -1824.36834853 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1824.3683485 | Eh |
Spin
S^2
S**2 before annihilation = 2.0089Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.0325 | 3.2011 | 1.8235 | 5.4620 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -191.3476 | -161.6458 | -191.1914 | 1.2963 | -9.6983 | 11.2872 |
Report data
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