GENERAL INFO

Title: ts-ch3oTf-aupme3me_ch2cl2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66983
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H15F3AuO3PS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1638.44728601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4436 -6.5347 -5.3935 13.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8692 -123.4374 -114.9156 -0.6745 -16.6473 5.0031

JOB |

Energies

Energy Value Units
SCF Done: -1638.44728601 Eh
Zero-point correction 0.214850 Eh
Thermal correction to Energy 0.236854 Eh
Thermal correction to Enthalpy 0.237798 Eh
Thermal correction to Gibbs Free Energy 0.159879 Eh
Sum of electronic and zero-point Energies -1638.232436 Eh
Sum of electronic and thermal Energies -1638.210432 Eh
Sum of electronic and thermal Enthalpies -1638.209488 Eh
Sum of electronic and thermal Free Energies -1638.287407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4436 -6.5347 -5.3935 13.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8692 -123.4374 -114.9156 -0.6745 -16.6473 5.0031

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