GENERAL INFO

Title: /Marcus_Theory/EnT/Landa_R S_B2_rw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494975
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C14H12
Calculation type: Single point Structure
Method(s): wB97xD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -540.070776517 Eh

Energy Value Units
HF -540.0707765 Eh

Spin

S^2

S**2 before annihilation = 2.0898

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0012 0.0000 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4552 -79.0428 -78.7783 -0.0000 4.4992 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -540.036162007 Eh

Energy Value Units
HF -540.036162 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1556 0.0000 0.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6604 -79.6327 -78.4262 -0.0000 4.6539 -0.0000

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