GENERAL INFO

Title: TSC_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478112
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C13H17F3N2
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: -914.723543867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 5.4590 11.4168 12.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7349 -154.0838 -97.0849 6.2075 100.4073 2.5622

JOB |

Energies

Energy Value Units
SCF Done: -914.723543867 Eh
Zero-point correction 0.282144 Eh
Thermal correction to Energy 0.301452 Eh
Thermal correction to Enthalpy 0.302396 Eh
Thermal correction to Gibbs Free Energy 0.232679 Eh
Sum of electronic and zero-point Energies -914.441400 Eh
Sum of electronic and thermal Energies -914.422092 Eh
Sum of electronic and thermal Enthalpies -914.421148 Eh
Sum of electronic and thermal Free Energies -914.490865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3447 5.4590 11.4168 12.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7349 -154.0838 -97.0849 6.2075 100.4073 2.5622

Report data Creative Commons License
This HTML file Creative Commons License