Title: | /dispersion/Ru_2/oh dispersion_Ru-2-OH-freq-disp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193840 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 28 H 19 N 6 O 5 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 2 |
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: | -1877.30607314 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1877.3060731 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2896 | 4.4736 | 17.0749 | 18.1649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.1195 | -278.6137 | -214.8595 | 4.8080 | 1.7212 | 22.4873 |