GENERAL INFO
| Title: | /Isomerization/opt/Single_Points TS1_SP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/35463 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Limburg, Bart |
| Formula: | C46H39CoO2P2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2755.39293145 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2755.3929315 | Eh |
Spin
S^2
S**2 before annihilation = 3.7730Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.7215 | 1.5887 | -10.0889 | 10.8701 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -281.9197 | -273.2859 | -236.2837 | 6.7297 | -15.1410 | 2.1230 |
Report data
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