GENERAL INFO

Title: TSD_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478114
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: -1622.02731910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1829 -20.9759 2.7292 26.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0513 -234.0132 -216.9450 -32.6132 -6.9108 -10.6651

JOB |

Energies

Energy Value Units
SCF Done: -1622.02731910 Eh
Zero-point correction 0.503512 Eh
Thermal correction to Energy 0.534287 Eh
Thermal correction to Enthalpy 0.535231 Eh
Thermal correction to Gibbs Free Energy 0.438486 Eh
Sum of electronic and zero-point Energies -1621.523807 Eh
Sum of electronic and thermal Energies -1621.493033 Eh
Sum of electronic and thermal Enthalpies -1621.492088 Eh
Sum of electronic and thermal Free Energies -1621.588833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1829 -20.9759 2.7292 26.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0513 -234.0132 -216.9450 -32.6132 -6.9108 -10.6651

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