GENERAL INFO

Title: TSF_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478120
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C20H16F4NO2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1376.61555834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7499 0.2363 -23.4636 23.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8664 -185.2011 -312.5012 18.9434 10.2537 6.7364

JOB |

Energies

Energy Value Units
SCF Done: -1376.61555834 Eh
Zero-point correction 0.315604 Eh
Thermal correction to Energy 0.340519 Eh
Thermal correction to Enthalpy 0.341463 Eh
Thermal correction to Gibbs Free Energy 0.257824 Eh
Sum of electronic and zero-point Energies -1376.299954 Eh
Sum of electronic and thermal Energies -1376.275039 Eh
Sum of electronic and thermal Enthalpies -1376.274095 Eh
Sum of electronic and thermal Free Energies -1376.357734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7499 0.2363 -23.4636 23.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8664 -185.2011 -312.5012 18.9434 10.2537 6.7364

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