Title: | //m06l_molsimps Cr_3a1_26//m06l_molsimps/Cr_3a1_26 OOH//m06l_molsimps/Cr_3a1_26/OOH HS Cr_3a1_26_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196598 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C24H17CrN4O6 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 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: | -1681.51503280 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1681.5150328 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0381 | 6.0071 | -1.8196 | 6.2768 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.5445 | -186.9025 | -239.8814 | -9.9949 | 29.5415 | 5.8548 |