GENERAL INFO

Title: IntB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337469
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C42H42FeN2O2P2Ru
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: -3925.29561031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1865 -4.0129 -4.9827 6.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.6038 -308.8574 -293.4952 8.0859 1.6214 3.0742

JOB |

Energies

Energy Value Units
SCF Done: -3925.29561031 Eh
Zero-point correction 0.736565 Eh
Thermal correction to Energy 0.782831 Eh
Thermal correction to Enthalpy 0.783775 Eh
Thermal correction to Gibbs Free Energy 0.656332 Eh
Sum of electronic and zero-point Energies -3924.559045 Eh
Sum of electronic and thermal Energies -3924.512779 Eh
Sum of electronic and thermal Enthalpies -3924.511835 Eh
Sum of electronic and thermal Free Energies -3924.639278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1865 -4.0129 -4.9827 6.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.6041 -308.8576 -293.4954 8.0856 1.6212 3.0743

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