Title: | /lin/ox2 s_lin_t_47_2_110-011 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2843 |
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: | -1024.62451054 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1276 | 9.6197 | 6.9801 | 11.8860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.6951 | -129.0240 | -126.7716 | 5.0093 | 17.9606 | -0.2615 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1024.62451054 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1024.6245105 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1276 | 9.6197 | 6.9801 | 11.8860 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.6952 | -129.0240 | -126.7716 | 5.0094 | 17.9607 | -0.2615 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|