Title: | /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/04_CN _SP_T_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320345 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C14H6N4 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -755.251540897 | Eh |
Energy | Value | Units |
---|---|---|
HF | -755.2515409 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.5991 | -135.0660 | -103.0451 | 13.7445 | 0.0000 | 0.0000 |