GENERAL INFO
| Title: | /Dimer/Al_Me_I/Poly/Dec_TS/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1182 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 67 H 80 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: | -3477.87660615 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3477.8766061 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 24.3059 | -13.0723 | -17.7509 | 32.8140 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -677.9699 | -551.2627 | -626.2425 | 61.1522 | 90.1358 | -68.3495 |
Report data
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