GENERAL INFO

Title: TSE_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478115
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1622.05358738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8830 -13.8512 3.2800 15.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6022 -240.8145 -199.0562 -15.3837 0.0132 -3.5584

JOB |

Energies

Energy Value Units
SCF Done: -1622.05358738 Eh
Zero-point correction 0.505297 Eh
Thermal correction to Energy 0.535442 Eh
Thermal correction to Enthalpy 0.536386 Eh
Thermal correction to Gibbs Free Energy 0.440654 Eh
Sum of electronic and zero-point Energies -1621.548291 Eh
Sum of electronic and thermal Energies -1621.518146 Eh
Sum of electronic and thermal Enthalpies -1621.517202 Eh
Sum of electronic and thermal Free Energies -1621.612933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8830 -13.8512 3.2800 15.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6022 -240.8146 -199.0562 -15.3837 0.0132 -3.5584

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