GENERAL INFO
| Title: | /Dimer/Al_H_I/Poly/Dec_TS/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1018 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 55 H 56 Al 2 I 1 N 2 O 10 |
| 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: | -3006.24812290 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3006.2481229 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 23.6779 | -14.9587 | -19.8406 | 34.3228 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -590.4813 | -468.0526 | -558.8029 | 68.0318 | 100.7115 | -76.4613 |
Report data
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