Title: | /lin/ox1 s_lin_c_23_1_000-101 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3134 |
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: | -1025.89473880 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.1380 | 6.3560 | 0.7973 | 10.3567 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-137.5506 | -118.1756 | -129.1095 | 25.8599 | 3.5654 | 3.1608 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1025.89473880 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1025.8947388 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.1379 | 6.3560 | 0.7973 | 10.3566 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-137.5504 | -118.1756 | -129.1095 | 25.8600 | 3.5654 | 3.1608 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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