Title: | /dispersion/Ru_7/Eooh dispersion_Ru-7-OOH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193805 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 27 H 20 N 5 O 6 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: | -1860.23142884 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1860.2314288 | Eh |
X | Y | Z | Total |
---|---|---|---|
-22.6658 | -15.4715 | 21.4656 | 34.8407 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-311.1989 | -174.0371 | -203.4130 | -22.2168 | -14.1396 | 17.3142 |