Title: | 4_R_TD |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9264 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Fernández, Víctor |
Formula: | C 18 H 18 N 3 Pt 1 |
Calculation type: | Single point Structure |
Method(s): | UM06 TD-FC |
Charge / Multiplicity: | 1 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -979.424294427 | Eh |
Energy | Value | Units |
---|---|---|
HF | -979.4242944 | Eh |
X | Y | Z | Total |
---|---|---|---|
-14.6896 | 0.7646 | 2.1590 | 14.8671 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.0384 | -59.7955 | -150.1166 | -1.6870 | -7.3737 | -0.0475 |