Title: | /calcs/01_Delta_ST/03_R2_DBP/01_My/3_8_isomer _SP_S_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320569 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C18H12 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -692.353084704 | Eh |
Energy | Value | Units |
---|---|---|
HF | -692.3530847 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0003 | 0.0006 | 0.0000 | 0.0007 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-87.4972 | -89.1301 | -112.9969 | -0.4033 | 0.0000 | 0.0000 |