Title: | /lin/ox1 s_lin_c_34_1_101-000 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3056 |
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: | -1025.88864045 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.5663 | 3.8710 | 0.3580 | 12.2021 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.7325 | -115.4301 | -128.6883 | -6.4415 | -4.9901 | -6.8309 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1025.88864045 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1025.8886404 | Eh |
X | Y | Z | Total |
---|---|---|---|
-11.5662 | 3.8710 | 0.3580 | 12.2021 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.7324 | -115.4301 | -128.6883 | -6.4415 | -4.9901 | -6.8309 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|