Title: | /lin/ox2 z_lin_t_23_2_010-111 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2709 |
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: | -1024.62828092 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9880 | 3.1456 | -0.0023 | 3.2971 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-251.2367 | -113.3297 | -124.7311 | -45.3584 | 0.0006 | 0.0005 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1024.62828092 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1024.6282809 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.9879 | 3.1456 | -0.0023 | 3.2971 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-251.2368 | -113.3297 | -124.7311 | -45.3583 | 0.0006 | 0.0005 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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