GENERAL INFO

Title: 10_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478105
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C26H28F3N3O2
Calculation type: Geometry optimization Minimum
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: -1622.05380378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2790 -14.8725 3.5762 16.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0698 -240.8653 -198.5871 -20.2618 2.3823 -3.5876

JOB |

Energies

Energy Value Units
SCF Done: -1622.05380378 Eh
Zero-point correction 0.506431 Eh
Thermal correction to Energy 0.536930 Eh
Thermal correction to Enthalpy 0.537874 Eh
Thermal correction to Gibbs Free Energy 0.442571 Eh
Sum of electronic and zero-point Energies -1621.547373 Eh
Sum of electronic and thermal Energies -1621.516874 Eh
Sum of electronic and thermal Enthalpies -1621.515930 Eh
Sum of electronic and thermal Free Energies -1621.611233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2790 -14.8725 3.5762 16.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0698 -240.8653 -198.5871 -20.2618 2.3823 -3.5876

Report data Creative Commons License
This HTML file Creative Commons License