Title: | /calcs/02_Protected_Couplers/02_R2_DADPA/03_PDM/03_NO2 _SP_T_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320372 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C36H14Cl8N4O4 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -5578.58912544 | Eh |
Energy | Value | Units |
---|---|---|
HF | -5578.5891254 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0002 | -0.0003 | 0.0018 | 0.0019 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-268.1722 | -322.8993 | -352.4914 | 14.6178 | -0.6408 | -8.0165 |