GENERAL INFO

Title: /Marcus_Theory/SET/Landa_Solvent C2_solv-rw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494992
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C17H17NO3
Calculation type: Single point Structure
Method(s): wB97xD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -937.282619581 Eh

Energy Value Units
HF -937.2826196 Eh

Spin

S^2

S**2 before annihilation = 0.7732

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1718 0.8554 2.6291 6.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7257 -85.8386 -109.4117 -18.8381 -13.9392 -2.3909

JOB |

Energies

Energy Value Units
SCF Done: -937.440383320 Eh

Energy Value Units
HF -937.4403833 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0494 3.5993 2.3685 4.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3292 -121.3211 -117.1550 -6.4862 -10.7055 -2.9744

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