Title: | /calcs/02_Protected_Couplers/02_R2_DADPA/02_DPM/05_MESITYL _SP_S_ |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320366 |
Program: | Gaussian 09 ES64L-G09RevD.01 |
Author: | Santiago Piera, Raul |
Formula: | C54H44N2 |
Calculation type: | Single point Structure |
Method(s): | UPBE1PBE |
Charge / Multiplicity: | 0 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2191.54371382 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2191.5437138 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0242 | 0.0001 | -0.0138 | 0.0279 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-277.9703 | -292.8570 | -317.2584 | 10.9383 | -2.8134 | -9.4340 |