Title: | /dispersion/Ru_8/Evac dispersion_Ru-8-VAC-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193804 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 40 H 34 N 8 O 2 Ru 2 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 4 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: | -2320.96078241 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2320.9607824 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.0432 | -0.2221 | 2.8912 | 3.0817 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.1621 | -154.4447 | -170.7446 | 1.8111 | -3.1571 | -1.3336 |