GENERAL INFO

Title: /Marcus_Theory/EnT/Landa_R T_A2_rw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494976
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C13H10O
Calculation type: Single point Structure
Method(s): wB97xD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -576.030193821 Eh

Energy Value Units
HF -576.0301938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.0420 -0.0001 4.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6859 -82.5340 -81.3848 -0.0000 2.7810 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -575.904417293 Eh

Energy Value Units
HF -575.9044173 Eh

Spin

S^2

S**2 before annihilation = 2.0307

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -2.0334 -0.0000 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8566 -77.7707 -82.8861 0.0001 2.5796 -0.0010

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