Title: | //m06l_molsimps Cr_3a1_19//m06l_molsimps/Cr_3a1_19 OOH//m06l_molsimps/Cr_3a1_19/OOH HS Cr_3a1_19_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196466 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C27H20CrN6O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 4 |
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: | -1756.48580465 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1756.4858046 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.8286 | 20.3920 | -5.6293 | 21.3430 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-67.6900 | -151.8695 | -217.8390 | 6.0801 | -5.8953 | 5.8483 |