GENERAL INFO

Title: TS2CF3O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472147
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C51H45Cs2F3NO4P2Pd
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -3471.57821566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4288 -21.9807 -15.3388 30.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.0573 -276.3204 -327.4716 -20.2552 20.6061 30.8403

JOB |

Energies

Energy Value Units
SCF Done: -3471.57821566 Eh
Zero-point correction 0.840326 Eh
Thermal correction to Energy 0.902928 Eh
Thermal correction to Enthalpy 0.903872 Eh
Thermal correction to Gibbs Free Energy 0.729741 Eh
Sum of electronic and zero-point Energies -3470.737889 Eh
Sum of electronic and thermal Energies -3470.675288 Eh
Sum of electronic and thermal Enthalpies -3470.674344 Eh
Sum of electronic and thermal Free Energies -3470.848475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4289 -21.9807 -15.3388 30.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-378.0573 -276.3205 -327.4716 -20.2552 20.6060 30.8403

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