Title: | /dispersion/Ru_5/Eooh dispersion_Ru-5-OOH-freq-disp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193826 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 26 H 23 N 4 O 5 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 1 3 |
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: | -1693.78134553 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1693.7813455 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.9612 | 9.8244 | 11.9088 | 15.9383 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.5461 | -203.9306 | -153.6312 | -11.8855 | -5.3517 | -15.0142 |