Title: | //m06l_molsimps Cr_3a1_30//m06l_molsimps/Cr_3a1_30 VAC//m06l_molsimps/Cr_3a1_30/VAC HS Cr_3a1_30_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196455 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C17H13CrN3O4 |
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: | -1207.24334397 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1207.243344 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0017 | -7.6799 | -0.0057 | 7.6799 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.3069 | -119.0969 | -217.1233 | 0.0006 | 14.3604 | 0.0318 |