Title: | /lin/ox1 s_lin_c_24_1_000-101 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3002 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Blancafort, Lluís |
Formula: | C16H10N2O4 |
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: | -1025.88859979 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7323 | -2.3486 | 2.0985 | 3.5945 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-139.1623 | -107.4943 | -127.7755 | 25.0324 | -5.4283 | -3.6770 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1025.88859979 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1025.8885998 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.7322 | -2.3486 | 2.0985 | 3.5945 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-139.1624 | -107.4943 | -127.7755 | 25.0323 | -5.4283 | -3.6770 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
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