GENERAL INFO

Title: /STEP-A/TFE TSC-TFE
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1019
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: C27H43B3F3O7
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

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Energies

Energy Value Units
SCF Done: -1955.32954942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 2.1585 6.0016 6.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1595 -237.4330 -255.5582 0.6400 18.3182 -4.0590

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Energies

Energy Value Units
SCF Done: -1955.32954942 Eh
Zero-point correction 0.698298 Eh
Thermal correction to Energy 0.739485 Eh
Thermal correction to Enthalpy 0.740429 Eh
Thermal correction to Gibbs Free Energy 0.623459 Eh
Sum of electronic and zero-point Energies -1954.631251 Eh
Sum of electronic and thermal Energies -1954.590064 Eh
Sum of electronic and thermal Enthalpies -1954.589120 Eh
Sum of electronic and thermal Free Energies -1954.706091 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0633 2.1585 6.0016 6.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1595 -237.4329 -255.5582 0.6400 18.3182 -4.0590

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