GENERAL INFO
| Title: | /Dimer/Al_Me_Cl/Poly/Dec_TS/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1229 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 67 H 80 Al 2 Cl 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: | -3481.44814649 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3481.4481465 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 24.1957 | -13.2028 | -17.7189 | 32.7674 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -669.9939 | -542.0003 | -617.5103 | 60.3721 | 89.2219 | -69.8041 |
Report data
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