GENERAL INFO

Title: /STEP-A/TFE TSA-TFE
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1023
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

JOB |

Energies

Energy Value Units
SCF Done: -1955.32141469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6200 2.5425 -6.2195 7.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9933 -237.1309 -250.2618 -7.2424 19.8239 4.6257

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Energies

Energy Value Units
SCF Done: -1955.32141469 Eh
Zero-point correction 0.698422 Eh
Thermal correction to Energy 0.739373 Eh
Thermal correction to Enthalpy 0.740317 Eh
Thermal correction to Gibbs Free Energy 0.624936 Eh
Sum of electronic and zero-point Energies -1954.622992 Eh
Sum of electronic and thermal Energies -1954.582042 Eh
Sum of electronic and thermal Enthalpies -1954.581098 Eh
Sum of electronic and thermal Free Energies -1954.696478 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6200 2.5425 -6.2195 7.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9933 -237.1309 -250.2618 -7.2424 19.8239 4.6257

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