Title: | Ru-1-VAC-dispersion |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193633 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 30 H 20 N 4 O 4 Ru 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 1 |
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: | -1769.46068408 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1769.4606841 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.2488 | 8.0059 | 13.0902 | 15.5082 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-142.1053 | -248.2338 | -226.2439 | -7.8509 | 9.2113 | 52.6035 |