GENERAL INFO
| Title: | TS_c6-c7-Cl |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/19820 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Funes-Ardoiz, Ignacio |
| Formula: | C32H42BClCuN7O2S |
| 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: | -2858.55756734 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2858.5575673 | Eh |
Spin
S^2
S**2 before annihilation = 2.0118Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1308 | -4.2933 | -1.2040 | 4.4609 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -231.3140 | -281.7894 | -272.1632 | 37.4473 | -9.2415 | -15.6272 |
Report data
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