GENERAL INFO

Title: /Marcus_Theory/SET PC1_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494983
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: 1 3

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: -1869.89560354 Eh

Spin

S^2

S**2 before annihilation = 2.0325

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7338 -2.8392 -1.1945 7.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9622 -217.3917 -246.1481 -6.7127 -1.4241 -3.6039

JOB |

Energies

Energy Value Units
SCF Done: -1869.89560354 Eh
Zero-point correction 0.710354 Eh
Thermal correction to Energy 0.750394 Eh
Thermal correction to Enthalpy 0.751338 Eh
Thermal correction to Gibbs Free Energy 0.635978 Eh
Sum of electronic and zero-point Energies -1869.185249 Eh
Sum of electronic and thermal Energies -1869.145209 Eh
Sum of electronic and thermal Enthalpies -1869.144265 Eh
Sum of electronic and thermal Free Energies -1869.259626 Eh

Spin

S^2

S**2 before annihilation = 2.0325

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7338 -2.8392 -1.1945 7.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9622 -217.3917 -246.1482 -6.7127 -1.4241 -3.6039

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