GENERAL INFO

Title: Holo2cis_EET_13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271312
Program: Gaussian 16 ES64L-G16RevB.01
Author: Curti, Mariano
Formula: C84H90N14O14Zn2
Calculation type: Excitation energy transfer
Method(s): RCAM-B3LYP TD-FC

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1
0 1 ( 1 )
0 1 ( 2 )

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -4315.37422982
-4315.36729635
 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 -10.4271 -6.0616 12.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.8007 -523.1153 -290.6303 -191.1399 -80.2015 -80.7448

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

Electronic coupling for Excitation Energy Transfer

Fragment State w (eV) Fragment State w (eV) Total coupling (eV)

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