GENERAL INFO
| Title: | TS6-7 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/66021 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C25H35CuN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3210.24971721 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3210.2497172 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.4171 | 0.2211 | -1.6658 | 6.6335 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -224.7315 | -181.0161 | -226.7503 | 26.9983 | -10.8614 | -1.9229 |
Report data
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