GENERAL INFO

Title: IntA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337472
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C40H36FeN2P2Ru
Calculation type: Geometry optimization Minimum
Method(s): RM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3695.20236938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 -2.0982 -1.6510 3.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2957 -285.8834 -279.8269 5.9281 0.2904 -11.2769

JOB |

Energies

Energy Value Units
SCF Done: -3695.20236938 Eh
Zero-point correction 0.648497 Eh
Thermal correction to Energy 0.688732 Eh
Thermal correction to Enthalpy 0.689676 Eh
Thermal correction to Gibbs Free Energy 0.575198 Eh
Sum of electronic and zero-point Energies -3694.553873 Eh
Sum of electronic and thermal Energies -3694.513638 Eh
Sum of electronic and thermal Enthalpies -3694.512693 Eh
Sum of electronic and thermal Free Energies -3694.627171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 -2.0982 -1.6510 3.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.2957 -285.8835 -279.8269 5.9282 0.2904 -11.2769

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