Title: | /lin/ox1 d_lin_t_77_1_100-001 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3126 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Blancafort, Lluís |
Formula: | C16H10N2O4 |
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: | -1025.84425712 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.9327 | -11.6952 | 0.9253 | 16.0362 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-119.7995 | -111.8991 | -124.2950 | -12.2711 | -6.3853 | 4.6270 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1025.84425712 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1025.8442571 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.9328 | -11.6952 | 0.9253 | 16.0362 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-119.7996 | -111.8990 | -124.2950 | -12.2711 | -6.3853 | 4.6270 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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