Title: | /Cationic_system/SP add-+-t-SP |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/42593 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Lopez Resano, Sara |
Formula: | C44H42CuN10O3S |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 1 3 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3070.04451853 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3070.0445185 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.3071 | 7.1644 | 0.1765 | 14.2417 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-243.8143 | -306.7134 | -277.2658 | 72.5327 | 8.6434 | -35.5273 |