GENERAL INFO
| Title: | TS2_solvent |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1896 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fernández, Víctor |
| Formula: | C 38 H 44 N 1 O 2 Si 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
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: | -1968.78699666 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1968.7869967 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5794 | 8.2427 | -17.4950 | 19.3482 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -215.4320 | -199.8056 | -153.6782 | -21.4849 | 14.8713 | -42.9243 |
Report data
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