GENERAL INFO

Title: TSA_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478110
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1021.57324398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0030 7.0894 4.3105 8.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3853 -139.7401 -106.1132 -11.7834 -7.3807 7.2186

JOB |

Energies

Energy Value Units
SCF Done: -1021.57324398 Eh
Zero-point correction 0.383682 Eh
Thermal correction to Energy 0.403682 Eh
Thermal correction to Enthalpy 0.404626 Eh
Thermal correction to Gibbs Free Energy 0.332554 Eh
Sum of electronic and zero-point Energies -1021.189562 Eh
Sum of electronic and thermal Energies -1021.169562 Eh
Sum of electronic and thermal Enthalpies -1021.168618 Eh
Sum of electronic and thermal Free Energies -1021.240690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0030 7.0894 4.3105 8.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3853 -139.7401 -106.1132 -11.7834 -7.3807 7.2186

Report data Creative Commons License
This HTML file Creative Commons License