Title: | //m06l_molsimps Cr_3a1_29//m06l_molsimps/Cr_3a1_29 OOH//m06l_molsimps/Cr_3a1_29/OOH HS Cr_3a1_29_OOH_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196352 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H16CrN3O6 |
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: | -1511.87523657 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1511.8752366 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7474 | 4.3448 | 2.2404 | 5.1913 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-94.4782 | -164.4383 | -223.4772 | 17.2048 | -18.6270 | 10.9400 |