Title: | system_with_ascorbate_V-b |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/768 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C49H69N5O18 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | -1 2 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 4.000000 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3538.05915797 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3538.059158 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.9931 | 56.2448 | -58.5505 | 81.2134 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-436.7554 | -1106.8691 | -1197.1335 | 48.8643 | -29.4973 | 614.6366 |