Title: | //m06l_molsimps Ru_3a1_9_//m06l_molsimps/Ru_3a1_9_ OOH//m06l_molsimps/Ru_3a1_9_/OOH LS Ru_3a1_9_OOH_LSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196364 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H20N5O4Ru |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1671.28527776 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1671.2852778 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.2041 | 8.3822 | 9.3474 | 12.5570 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-126.3178 | -198.4239 | -226.7869 | -15.7387 | -3.4689 | 10.6654 |