Title: | /CAM-B3LYP_absoption_spectra ZnTetrabenzoporphyrin_(TBP)_TD-CAM-B3LYP_cc-pvtz |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5149 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Escayola, Silvia |
Formula: | C36H20N4Zn |
Calculation type: | Single point Structure |
Method(s): | RCAM-B3LYP TD-FC |
Charge / Multiplicity: | 0 1 |
Full point group | D4H | NOp | 16 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Ethanol |
Eps= 24.852000 | |
Eps(inf)= 1.852593 |
Energy | Value | Units |
---|---|---|
SCF Done: | -3382.25095446 | Eh |
Energy | Value | Units |
---|---|---|
HF | -3382.2509545 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-204.0233 | -204.0233 | -253.7062 | 0.0000 | 0.0000 | 0.0000 |
no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
---|