GENERAL INFO

Title: TSAD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337462
Program: Gaussian 16 ES64L-G16RevC.02
Author: von Wolff, Niklas
Formula: C44H46FeN2O4P2Ru
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: -4154.14612744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 -5.0850 2.9427 5.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7670 -336.2223 -355.8222 8.7843 -1.6317 13.5325

JOB |

Energies

Energy Value Units
SCF Done: -4154.14612744 Eh
Zero-point correction 0.796653 Eh
Thermal correction to Energy 0.847237 Eh
Thermal correction to Enthalpy 0.848181 Eh
Thermal correction to Gibbs Free Energy 0.713777 Eh
Sum of electronic and zero-point Energies -4153.349475 Eh
Sum of electronic and thermal Energies -4153.298891 Eh
Sum of electronic and thermal Enthalpies -4153.297946 Eh
Sum of electronic and thermal Free Energies -4153.432351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4120 -5.0850 2.9428 5.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.7671 -336.2225 -355.8224 8.7844 -1.6317 13.5325

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