Title: | //gas_molsimps Cr_oct_desorbed_2_ Cr_pbp_2_VAC_HSgas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195787 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H19CrN5O4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 0 5 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1777.74667620 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1777.7466762 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0290 | 5.9763 | 0.6138 | 6.0078 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-141.4096 | -193.5027 | -276.7121 | 2.3958 | 1.5807 | 5.9822 |