GENERAL INFO
| Title: | TS_3_Cl_H2O_O2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5112 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Borowski, Tomasz |
| Formula: | C25H20Cl2CuN2O5 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 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: | -4012.00908300 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4012.009083 | Eh |
Spin
S^2
S**2 before annihilation = 1.3137Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.9430 | 3.8352 | 3.8298 | 12.2116 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -148.4087 | -203.1606 | -221.9922 | -0.9258 | -7.5016 | -24.1438 |
Report data
This HTML file
