Title: | //m06l_molsimps Cr_32a_33//m06l_molsimps/Cr_32a_33 OOH//m06l_molsimps/Cr_32a_33/OOH HS Cr_32a_33_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196442 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C22H15CrN6O5 |
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: | -1638.41830372 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1638.4183037 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.2122 | 5.3714 | 12.6284 | 15.0638 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-125.4429 | -217.4478 | -196.5279 | 13.3608 | -23.0836 | -13.2121 |