Title: | /TS/1Mn/scan 1Mn_scan_Obb |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194585 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C14H25MnN4O2 |
Calculation type: | Single point Structure |
Method(s): |
Charge / Multiplicity: | 2 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1021.68876306 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0229 | 0.9708 | 7.5970 | 7.7268 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.5238 | -94.1258 | -108.8541 | -1.3522 | -3.1772 | -0.2866 |