Title: | /calcs/01_Delta_ST/03_R2_DBP/01_My/4_9_isomer _GO_T_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320572 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C18H12 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -692.349328249 | Eh |
Energy | Value | Units |
---|---|---|
HF | -692.3493282 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0002 | 0.0002 | 0.0000 | 0.0003 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.9256 | -86.9898 | -112.9116 | -0.1942 | 0.0000 | 0.0000 |