GENERAL INFO

Title: Excited-State
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2731
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C240
Calculation type: Single point Structure
Method(s): UPBEPBE - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent EthylEthanoate
Eps= 5.986700
Eps(inf)= 1.883207

JOB |

Energies

Energy Value Units
SCF Done: -9128.39342238 Eh

Energy Value Units

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4012 1.5425 3.9394 8.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
47.5402 -908.8902 -754.1751 1114.1425 880.5462 643.4794

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