GENERAL INFO
| Title: | TS4a-trans-solv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/565 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 49 H 62 Al 1 Cl 1 N 1 O 9 |
| Calculation type: | Single point Structure |
| Method(s): | RB97D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | 1-Hexanol |
| Eps= 12.510000 | |
| Eps(inf)= 2.010157 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2652.78339941 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2652.7833994 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -9.1872 | -47.1077 | 13.8620 | 49.9569 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -420.3386 | -888.2142 | -447.7721 | -87.8931 | 16.6599 | 136.7959 |
Report data
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