GENERAL INFO

Title: TSA_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478106
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: -1021.57972841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 7.5985 4.4192 8.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7493 -139.7778 -105.3617 -13.5812 -6.2438 6.1130

JOB |

Energies

Energy Value Units
SCF Done: -1021.57972841 Eh
Zero-point correction 0.383028 Eh
Thermal correction to Energy 0.403152 Eh
Thermal correction to Enthalpy 0.404096 Eh
Thermal correction to Gibbs Free Energy 0.330976 Eh
Sum of electronic and zero-point Energies -1021.196700 Eh
Sum of electronic and thermal Energies -1021.176576 Eh
Sum of electronic and thermal Enthalpies -1021.175632 Eh
Sum of electronic and thermal Free Energies -1021.248752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 7.5985 4.4192 8.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7493 -139.7778 -105.3618 -13.5812 -6.2438 6.1130

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