GENERAL INFO

Title: TSF_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478117
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1376.59732378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8228 -0.4818 -23.0586 23.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3023 -184.1677 -313.5094 19.3819 8.4032 3.2656

JOB |

Energies

Energy Value Units
SCF Done: -1376.59732378 Eh
Zero-point correction 0.316320 Eh
Thermal correction to Energy 0.341001 Eh
Thermal correction to Enthalpy 0.341945 Eh
Thermal correction to Gibbs Free Energy 0.259645 Eh
Sum of electronic and zero-point Energies -1376.281004 Eh
Sum of electronic and thermal Energies -1376.256323 Eh
Sum of electronic and thermal Enthalpies -1376.255378 Eh
Sum of electronic and thermal Free Energies -1376.337679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8228 -0.4818 -23.0586 23.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3023 -184.1677 -313.5094 19.3819 8.4032 3.2656

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