Title: | /lin/ox2 s_lin_t_44_2_101-011 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/2801 |
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: | -1024.63419099 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.1685 | -7.6999 | 7.7580 | 12.5509 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.2246 | -127.2638 | -124.4045 | 26.8998 | -16.8181 | 6.0399 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1024.63419099 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1024.634191 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.1685 | -7.6999 | 7.7580 | 12.5509 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-111.2246 | -127.2638 | -124.4045 | 26.8998 | -16.8181 | 6.0399 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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