Title: | 6 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1340 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Miłaczewska, Anna |
Formula: | C7H24N2O8 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Charge / Multiplicity: | 2 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -992.631317560 | Eh |
Energy | Value | Units |
---|---|---|
HF | -992.6313176 | Eh |
X | Y | Z | Total |
---|---|---|---|
-40.3318 | 43.7905 | -22.5554 | 63.6632 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
157.0994 | 139.6541 | -6.1083 | -172.3034 | 132.0624 | -104.3753 |