GENERAL INFO

Title: /Gaussian TS3Box
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217029
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C20H37N2OPRu
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: -1404.41976060 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5002 -5.5894 6.6841 10.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4159 -116.4016 -155.8526 8.3349 -6.6822 -10.2854

JOB |

Energies

Energy Value Units
SCF Done: -1404.41976060 Eh
Zero-point correction 0.532120 Eh
Thermal correction to Energy 0.561239 Eh
Thermal correction to Enthalpy 0.562183 Eh
Thermal correction to Gibbs Free Energy 0.476366 Eh
Sum of electronic and zero-point Energies -1403.887641 Eh
Sum of electronic and thermal Energies -1403.858522 Eh
Sum of electronic and thermal Enthalpies -1403.857578 Eh
Sum of electronic and thermal Free Energies -1403.943395 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5002 -5.5894 6.6841 10.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4159 -116.4016 -155.8526 8.3349 -6.6822 -10.2854

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