GENERAL INFO

Title: /Marcus_Theory/SET/Landa_Solvent PC_solv-rw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494990
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C40H40IrN4
Calculation type: Single point Structure
Method(s): wB97xD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -1870.07218418 Eh

Energy Value Units
HF -1870.0721842 Eh

Spin

S^2

S**2 before annihilation = 0.7677

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7458 6.2435 5.3683 10.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9031 -247.5531 -269.9178 20.3235 0.4501 0.1399

JOB |

Energies

Energy Value Units
SCF Done: -1869.84756385 Eh

Energy Value Units
HF -1869.8475639 Eh

Spin

S^2

S**2 before annihilation = 2.0181

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 3.8447 3.1417 4.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5969 -212.8445 -231.3867 10.3178 -3.5006 4.8805

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