GENERAL INFO
| Title: | /Monometallic/TS_p_/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1291 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 34 H 32 Al 1 Cl 6 I 1 N 1 O 7 |
| 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: | -1999.20080559 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1999.2008056 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.5882 | -46.1977 | -0.9875 | 48.1647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -447.7295 | -815.7382 | -392.3814 | -140.0009 | -6.1099 | -3.5259 |
Report data
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