Title: | //m06l_molsimps Cr_3a1_3_//m06l_molsimps/Cr_3a1_3_ VAC//m06l_molsimps/Cr_3a1_3_/VAC HS Cr_3a1_3_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196371 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H22CrN6 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 2 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: | -1494.81687348 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1494.8168735 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.5378 | -1.1770 | -3.0024 | 4.7871 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-71.5090 | -115.9978 | -159.8207 | 6.4915 | 1.6592 | 3.7173 |