GENERAL INFO

Title: TSAC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337464
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C42H42FeN2O2P2Ru
Calculation type: Geometry optimization TS
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: -3925.27621726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 -6.2431 -3.6816 7.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2836 -316.4440 -301.5921 14.4974 -2.3405 7.9224

JOB |

Energies

Energy Value Units
SCF Done: -3925.27621726 Eh
Zero-point correction 0.733426 Eh
Thermal correction to Energy 0.778417 Eh
Thermal correction to Enthalpy 0.779361 Eh
Thermal correction to Gibbs Free Energy 0.656686 Eh
Sum of electronic and zero-point Energies -3924.542792 Eh
Sum of electronic and thermal Energies -3924.497801 Eh
Sum of electronic and thermal Enthalpies -3924.496856 Eh
Sum of electronic and thermal Free Energies -3924.619531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 -6.2431 -3.6816 7.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2834 -316.4439 -301.5919 14.4974 -2.3404 7.9223

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