Title: | /lin/ox1 z_lin_c_27_1_100-010 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3084 |
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: | -1025.84332522 | Eh |
X | Y | Z | Total |
---|---|---|---|
17.1655 | 5.6100 | 1.9551 | 18.1645 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.3465 | -102.5971 | -127.3540 | 32.4141 | -6.9170 | 1.6701 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1025.84332522 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1025.8433252 | Eh |
X | Y | Z | Total |
---|---|---|---|
17.1655 | 5.6100 | 1.9551 | 18.1645 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-95.3465 | -102.5971 | -127.3540 | 32.4141 | -6.9170 | 1.6701 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|