GENERAL INFO
| Title: | /Dimer/Al_H_I/Poly/TS_p/SOLV SOLV |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1016 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 55 H 56 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: | -3006.23078843 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3006.2307884 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 22.9559 | -11.9941 | -17.2310 | 31.1085 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -614.1396 | -463.5111 | -530.5909 | 81.0015 | 95.9257 | -54.2227 |
Report data
This HTML file
