Title: | /lin/ox3 d_lin_t_33_3_111-111 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2635 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Blancafort, Lluís |
Formula: | C16H6N2O4 |
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: | -1023.39293394 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0005 | 0.3144 | 0.3144 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-232.6720 | -132.8156 | -119.7606 | 16.3972 | -0.0017 | 0.0002 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1023.39293394 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1023.3929339 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0005 | 0.3144 | 0.3144 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-232.6721 | -132.8156 | -119.7606 | 16.3972 | -0.0017 | 0.0002 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|