GENERAL INFO
| Title: | TS_3_H2O_CH3CN_O2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5120 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Borowski, Tomasz |
| Formula: | C27H23ClCuN3O5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3684.42690762 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3684.4269076 | Eh |
Spin
S^2
S**2 before annihilation = 0.7528Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.8088 | 1.1476 | 9.4687 | 14.4153 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -124.0421 | -149.4505 | -217.3082 | 2.4698 | -8.7294 | -4.3647 |
Report data
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