GENERAL INFO

Title: /Gaussian TS3A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/217032
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: C22H43N2O2PRu
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: -1559.51332558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6868 -3.9551 5.3880 6.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8135 -160.5716 -193.9029 8.4869 -6.7651 -4.7706

JOB |

Energies

Energy Value Units
SCF Done: -1559.51332558 Eh
Zero-point correction 0.610926 Eh
Thermal correction to Energy 0.645251 Eh
Thermal correction to Enthalpy 0.646195 Eh
Thermal correction to Gibbs Free Energy 0.548754 Eh
Sum of electronic and zero-point Energies -1558.902399 Eh
Sum of electronic and thermal Energies -1558.868075 Eh
Sum of electronic and thermal Enthalpies -1558.867131 Eh
Sum of electronic and thermal Free Energies -1558.964571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6868 -3.9551 5.3880 6.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8134 -160.5715 -193.9027 8.4869 -6.7652 -4.7706

Report data Creative Commons License
This HTML file Creative Commons License