GENERAL INFO
| Title: | /Bimetallic/IC_p/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1257 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 55 H 44 Al 2 Cl 12 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: | -3178.78898592 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3178.7889859 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.6751 | -28.5206 | 18.6493 | 37.1023 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -682.4772 | -825.8976 | -718.9213 | 90.8052 | -52.3203 | 161.0609 |
Report data
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