Title: | /lin/ox2 s_lin_t_47_2_011-101 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2842 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Blancafort, Lluís |
Formula: | C16H8N2O4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1024.63306247 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7711 | 8.5137 | 7.9221 | 11.6549 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.5838 | -128.3788 | -124.9931 | 36.4713 | 10.3211 | -4.5059 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1024.63306247 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1024.6330625 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.7711 | 8.5137 | 7.9221 | 11.6549 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-83.5838 | -128.3788 | -124.9931 | 36.4713 | 10.3211 | -4.5059 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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