Title: | /method_selection/UVVis azapent_cam_uv_dichloromethane |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/308517 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Mayer, Péter |
Formula: | C11H15N3 |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Dichloromethane |
Eps= 8.930000 | |
Eps(inf)= 2.028346 |
Energy | Value | Units |
---|---|---|
SCF Done: | -592.251004208 | Eh |
Energy | Value | Units |
---|---|---|
HF | -592.2510042 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -4.4429 | 0.2101 | 4.4479 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.6261 | -87.6522 | -89.5143 | -0.0004 | 0.0000 | -0.1586 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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