Title: | /calcs/01_Delta_ST/03_R2_DBP/03_PDM/2_7_isomer _SP_S_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320585 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C42H20Cl8 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -5291.33000029 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5291.3300003 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0001 | 0.0000 | 0.0001 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-286.9613 | -297.6155 | -351.9117 | 0.6179 | 2.2944 | 2.3600 |