GENERAL INFO
| Title: | Int2a3-cis-solv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/481 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 75 H 92 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: | -3793.39328971 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3793.3932897 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.5534 | -35.5995 | 11.4460 | 40.5000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -612.3591 | -877.3538 | -616.6634 | 113.1605 | -48.5815 | 99.3887 |
Report data
This HTML file
