GENERAL INFO

Title: /Gaussian TS0ox
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217033
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C22H41N2O2PRu
Calculation type: Geometry optimization TS
Method(s): UM06L - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -1558.16868940 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9315 -7.4305 6.9275 12.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3051 -136.1184 -169.7493 17.5674 -7.3153 -8.6443

JOB |

Energies

Energy Value Units
SCF Done: -1558.16868940 Eh
Zero-point correction 0.594806 Eh
Thermal correction to Energy 0.628277 Eh
Thermal correction to Enthalpy 0.629221 Eh
Thermal correction to Gibbs Free Energy 0.534043 Eh
Sum of electronic and zero-point Energies -1557.573883 Eh
Sum of electronic and thermal Energies -1557.540412 Eh
Sum of electronic and thermal Enthalpies -1557.539468 Eh
Sum of electronic and thermal Free Energies -1557.634646 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9315 -7.4304 6.9275 12.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3050 -136.1185 -169.7492 17.5673 -7.3154 -8.6442

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