Title: | /calcs/01_Delta_ST/01_R2_DPA/03_PDM/n_0 _SP_S_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320553 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C34H16Cl8 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -4984.33903820 | Eh |
Energy | Value | Units |
---|---|---|
HF | -4984.3390382 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0043 | 0.0000 | 0.0000 | 0.0043 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-266.1690 | -250.2462 | -302.6543 | -0.0023 | -0.0170 | 0.2353 |