GENERAL INFO

Title: /Marcus_Theory/EnT/Landa_P S_A2_rw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494978
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 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: -575.919411289 Eh

Energy Value Units
HF -575.9194113 Eh

Spin

S^2

S**2 before annihilation = 2.0427

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -1.7022 0.0003 1.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1607 -76.4377 -84.3770 -0.0046 2.0686 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -576.011412035 Eh

Energy Value Units
HF -576.011412 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.1108 0.0011 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3892 -81.5872 -82.9054 -0.0037 2.3536 0.0080

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