GENERAL INFO

Title: /Marcus_Theory/SET/Landa_Nuclear PC_f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494985
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
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1869.83248200 Eh
Zero-point correction 0.709584 Eh
Thermal correction to Energy 0.747124 Eh
Thermal correction to Enthalpy 0.748068 Eh
Thermal correction to Gibbs Free Energy 0.639703 Eh
Sum of electronic and zero-point Energies -1869.122898 Eh
Sum of electronic and thermal Energies -1869.085358 Eh
Sum of electronic and thermal Enthalpies -1869.084414 Eh
Sum of electronic and thermal Free Energies -1869.192779 Eh

Spin

S^2

S**2 before annihilation = 2.0268

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0385 2.0503 1.3574 5.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9875 -213.1282 -245.6099 5.6505 2.9677 -3.4350

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