GENERAL INFO

Title: /Marcus_Theory/EnT/Landa_P T_B2_rw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494979
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 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: -540.137886355 Eh

Energy Value Units
HF -540.1378864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.1564 0.0000 0.1564

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6954 -73.9492 -82.9582 -0.0018 5.8372 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -540.011753021 Eh

Energy Value Units
HF -540.011753 Eh

Spin

S^2

S**2 before annihilation = 2.0505

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0455 -0.0000 0.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8227 -73.7879 -83.0375 -0.0018 5.6017 0.0003

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