GENERAL INFO

Title: TSF_opt_dmf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478066
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1376.62194482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6705 0.6353 -23.6299 24.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8251 -186.0490 -311.1611 19.1883 10.8667 8.6117

JOB |

Energies

Energy Value Units
SCF Done: -1376.62194482 Eh
Zero-point correction 0.315333 Eh
Thermal correction to Energy 0.340334 Eh
Thermal correction to Enthalpy 0.341279 Eh
Thermal correction to Gibbs Free Energy 0.256803 Eh
Sum of electronic and zero-point Energies -1376.306612 Eh
Sum of electronic and thermal Energies -1376.281610 Eh
Sum of electronic and thermal Enthalpies -1376.280666 Eh
Sum of electronic and thermal Free Energies -1376.365142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6705 0.6353 -23.6299 24.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8251 -186.0490 -311.1611 19.1883 10.8667 8.6117

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