GENERAL INFO

Title: TSDC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337461
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: -4154.15222797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7901 -3.8790 -1.9547 5.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.2132 -337.7324 -323.2504 4.6765 -5.5622 18.0256

JOB |

Energies

Energy Value Units
SCF Done: -4154.15222797 Eh
Zero-point correction 0.800286 Eh
Thermal correction to Energy 0.849954 Eh
Thermal correction to Enthalpy 0.850898 Eh
Thermal correction to Gibbs Free Energy 0.718451 Eh
Sum of electronic and zero-point Energies -4153.351942 Eh
Sum of electronic and thermal Energies -4153.302274 Eh
Sum of electronic and thermal Enthalpies -4153.301330 Eh
Sum of electronic and thermal Free Energies -4153.433777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7901 -3.8790 -1.9546 5.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.2129 -337.7322 -323.2502 4.6766 -5.5622 18.0255

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