Title: | /lin/ox2 s_lin_c_22_2_110-101 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2833 |
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: | -1024.62617932 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7260 | -2.9396 | 0.0020 | 4.0091 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-159.3083 | -110.6689 | -124.7612 | 22.7068 | 0.0065 | 0.0007 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1024.62617932 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1024.6261793 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7260 | -2.9396 | 0.0020 | 4.0090 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-159.3083 | -110.6689 | -124.7612 | 22.7068 | 0.0065 | 0.0007 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|