GENERAL INFO
| Title: | /Dimer/Al_Me_I/Insertion/Int3/SOLV SOLV |
| Browse item: | https://www.iochem-bd.org:443/handle/10/1517 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan: Institute of Chemical Research of Catalonia |
| Formula: | C 61 H 70 Al 2 I 1 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: | -3168.13171824 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3168.1317182 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 20.2568 | -11.2421 | -13.0520 | 26.5909 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -594.2101 | -493.8649 | -525.1450 | 47.1158 | 79.1214 | -52.8814 |
Report data
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