Title: | /dispersion/Ru_5/Eo dispersion_Ru-5-O-disp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193828 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 26 H 22 N 4 O 4 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 1 4 |
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: | -1617.99184963 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1617.9918496 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4407 | 13.5551 | 15.3395 | 20.7576 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-112.9507 | -192.3499 | -168.8105 | -11.2625 | -1.1038 | -0.4939 |