Title: | /noDisp/complexes sin-bpincunh33 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15273 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 2 H 13 B 1 Cu 1 N 3 O 2 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 1 2 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -620.874049932 | Eh |
Energy | Value | Units |
---|---|---|
HF | -620.8740499 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.1299 | -0.0398 | 0.6544 | 6.1649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-17.4077 | -41.7054 | -54.8425 | 0.0446 | 1.3895 | -0.5928 |