Title: | //m06l_molsimps Cr_3a1_29//m06l_molsimps/Cr_3a1_29 VAC//m06l_molsimps/Cr_3a1_29/VAC HS Cr_3a1_29_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196353 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C21H15CrN3O4 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 0 5 |
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: | -1360.87432675 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1360.8743268 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.2858 | -8.1172 | -1.1389 | 8.8308 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.8801 | -137.6072 | -237.9062 | -15.3129 | 19.5940 | 6.9748 |