Title: | //m06l_molsimps Cr_3a1_9_//m06l_molsimps/Cr_3a1_9_ VAC//m06l_molsimps/Cr_3a1_9_/VAC HS Cr_3a1_9_VAC_HSm06l |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196329 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C26H19CrN5O2 |
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: | -1512.78915359 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1512.7891536 | Eh |
X | Y | Z | Total |
---|---|---|---|
12.1644 | 5.9936 | 13.3280 | 19.0140 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-114.0885 | -203.2811 | -196.8449 | -18.1475 | -14.1315 | -15.7511 |