Title: | //gas_molsimps Cr_3a1_4_//gas_molsimps/Cr_3a1_4_ VAC//gas_molsimps/Cr_3a1_4_/VAC HS//gas_molsimps/Cr_3a1_4_/VAC/HS forw Cr_3a1_4_VAC_HS-continue-f_3e-1gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195799 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C33H25CrN5 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 2 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1632.44652765 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1632.4465277 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1295 | 1.2556 | 1.8806 | 2.2649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.9205 | -111.2175 | -159.3888 | 0.9854 | -3.1794 | -2.3029 |