GENERAL INFO
| Title: | /Dimer/Al_Cl_Cl/Insertion/Int2/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1140 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 49 H 34 Al 2 Cl 13 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: | -2872.59285755 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2872.5928575 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.8004 | -11.0075 | -15.1062 | 27.2290 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -693.2087 | -583.9718 | -654.7054 | 31.3461 | 103.2905 | -47.7787 |
Report data
This HTML file
