GENERAL INFO
| Title: | /Dimer/Al_Cl_I/Insertion/TS2/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1095 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 49 H 34 Al 2 Cl 12 I 1 N 2 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: | -2869.01907915 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2869.0190791 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 24.8579 | -12.3388 | -19.4425 | 33.8846 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -744.9311 | -604.3288 | -697.2568 | 43.8055 | 144.6939 | -54.4505 |
Report data
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