Title: | /calcs/01_Delta_ST/04_R2_DADBP/01_My/2_7_isomer _GO_S_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320451 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C16H10N2 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -724.411426251 | Eh |
Energy | Value | Units |
---|---|---|
HF | -724.4114263 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.1094 | -74.6205 | -108.9770 | -12.3455 | 0.0000 | 0.0000 |