GENERAL INFO
| Title: | c3-p |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19860 |
| 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: | -2537.56656608 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2537.5665661 | Eh |
Spin
S^2
S**2 before annihilation = 2.0297Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.1225 | -2.8467 | 0.4681 | 9.5678 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -182.8179 | -277.8186 | -272.6317 | 15.8530 | -25.2156 | -19.7869 |
Report data
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