Title: | /calcs/02_Protected_Couplers/01_R2_DPA/01_My/03_NO2 _SP_T_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320392 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C14H8N2O4 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -947.557670868 | Eh |
Energy | Value | Units |
---|---|---|
HF | -947.5576709 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.1764 | -139.3375 | -114.7094 | -0.0001 | 0.0001 | 0.0003 |