Title: | //m06l_molsimps Cr_3a1_9_//m06l_molsimps/Cr_3a1_9_ OOH//m06l_molsimps/Cr_3a1_9_/OOH HS Cr_3a1_9_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196328 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H20CrN5O4 |
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: | -1663.78752585 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1663.7875259 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8541 | 9.4560 | 9.2636 | 13.2650 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.8848 | -191.8779 | -219.4559 | -14.2829 | -3.5985 | 12.1259 |