Title: | /dispersion/Ru_8/Eooh dispersion_Ru-8-OOH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193801 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 40 H 35 N 8 O 4 Ru 2 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 4 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: | -2471.92773414 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2471.9277341 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7553 | -3.4123 | -6.6458 | 7.5087 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.7091 | -148.2084 | -195.9097 | 1.8668 | 5.9469 | -9.6913 |