GENERAL INFO
| Title: | TS_c2x-c3-p |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19857 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C33H44BCuFN7O2S |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2537.53295934 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2537.5329593 | Eh |
Spin
S^2
S**2 before annihilation = 2.0155Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.8839 | -1.0076 | -0.3832 | 6.9678 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -191.7375 | -281.1857 | -278.0312 | 10.7345 | -18.5413 | -16.6343 |
Report data
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