GENERAL INFO
| Title: | E_solvent |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1913 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fernández, Víctor |
| Formula: | C 38 H 46 N 1 O 3 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: | -2045.30787183 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2045.3078718 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4823 | 9.9901 | -19.4229 | 21.9821 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -226.1986 | -210.4648 | -101.6595 | -13.5332 | 29.5107 | -29.9190 |
Report data
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