Title: | //m06l_molsimps Cr_3a1_20//m06l_molsimps/Cr_3a1_20 VAC//m06l_molsimps/Cr_3a1_20/VAC HS Cr_3a1_20_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196647 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C28H20CrN5O2 |
Calculation type: | Single point Structure |
Method(s): | UM06L |
Charge / Multiplicity: | 1 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: | -1589.47588748 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1589.4758875 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.9064 | 8.0458 | -15.4264 | 17.8317 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.1717 | -127.7139 | -225.6993 | 1.1695 | -0.4946 | 5.6365 |