GENERAL INFO

Title: TSB_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478109
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
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: 0 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: -1021.58319548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6798 10.7345 7.9421 13.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7718 -140.9134 -88.2446 -20.9136 -12.9556 11.7162

JOB |

Energies

Energy Value Units
SCF Done: -1021.58319548 Eh
Zero-point correction 0.385000 Eh
Thermal correction to Energy 0.404712 Eh
Thermal correction to Enthalpy 0.405656 Eh
Thermal correction to Gibbs Free Energy 0.336118 Eh
Sum of electronic and zero-point Energies -1021.198196 Eh
Sum of electronic and thermal Energies -1021.178483 Eh
Sum of electronic and thermal Enthalpies -1021.177539 Eh
Sum of electronic and thermal Free Energies -1021.247077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6798 10.7345 7.9421 13.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7718 -140.9134 -88.2446 -20.9136 -12.9556 11.7162

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