GENERAL INFO

Title: IntA_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337470
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: -3695.18075142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6561 -1.9865 -0.0556 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8491 -283.1758 -282.5412 6.5812 6.8976 4.8964

JOB |

Energies

Energy Value Units
SCF Done: -3695.18075142 Eh
Zero-point correction 0.648150 Eh
Thermal correction to Energy 0.688141 Eh
Thermal correction to Enthalpy 0.689085 Eh
Thermal correction to Gibbs Free Energy 0.576327 Eh
Sum of electronic and zero-point Energies -3694.532602 Eh
Sum of electronic and thermal Energies -3694.492610 Eh
Sum of electronic and thermal Enthalpies -3694.491666 Eh
Sum of electronic and thermal Free Energies -3694.604425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6561 -1.9865 -0.0556 2.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.8490 -283.1758 -282.5411 6.5813 6.8976 4.8965

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