GENERAL INFO

Title: TSE_opt_thf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478119
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C26H28F3N3O2
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: -1622.06638232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6108 -13.5407 4.0172 15.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4384 -232.3439 -185.7011 -24.8620 15.6597 -15.3506

JOB |

Energies

Energy Value Units
SCF Done: -1622.06638232 Eh
Zero-point correction 0.504592 Eh
Thermal correction to Energy 0.534865 Eh
Thermal correction to Enthalpy 0.535809 Eh
Thermal correction to Gibbs Free Energy 0.439957 Eh
Sum of electronic and zero-point Energies -1621.561791 Eh
Sum of electronic and thermal Energies -1621.531517 Eh
Sum of electronic and thermal Enthalpies -1621.530573 Eh
Sum of electronic and thermal Free Energies -1621.626425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6108 -13.5407 4.0172 15.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4384 -232.3439 -185.7011 -24.8620 15.6597 -15.3506

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