GENERAL INFO

Title: /Marcus_Theory/SET PC2_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494984
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio: Sampedro, Diego: Sanosa, Nil
Formula: C40H40IrN4
Calculation type: Geometry optimization Minimum
Method(s): wB97xD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 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: -1870.07218418 Eh

Spin

S^2

S**2 before annihilation = 0.7677

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7459 6.2434 5.3683 10.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9031 -247.5531 -269.9179 20.3234 0.4501 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -1870.07218418 Eh
Zero-point correction 0.710962 Eh
Thermal correction to Energy 0.750695 Eh
Thermal correction to Enthalpy 0.751640 Eh
Thermal correction to Gibbs Free Energy 0.636667 Eh
Sum of electronic and zero-point Energies -1869.361222 Eh
Sum of electronic and thermal Energies -1869.321489 Eh
Sum of electronic and thermal Enthalpies -1869.320545 Eh
Sum of electronic and thermal Free Energies -1869.435517 Eh

Spin

S^2

S**2 before annihilation = 0.7677

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7459 6.2434 5.3683 10.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9031 -247.5531 -269.9179 20.3234 0.4501 0.1398

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