Title: | /functional_selection/energy_calc s1_energy_m062x_3b |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/311923 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Mayer, Péter |
Formula: | C31H22O |
Calculation type: | Single point Structure |
Method(s): | RM062X TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1269.66940150 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1269.6694015 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0122 | -0.9527 | -0.0318 | 0.9533 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-166.9743 | -163.9886 | -187.2259 | 10.9479 | 1.6408 | -4.4617 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|