GENERAL INFO
| Title: | TS2a1-trans-solv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/537 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 38 H 46 Al 1 Cl 1 N 1 O 6 |
| 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: | -1998.51543041 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1998.5154304 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.5844 | -48.5511 | 12.7229 | 51.2944 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -346.1942 | -808.0112 | -344.3581 | -110.6994 | 24.9690 | 133.4597 |
Report data
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