GENERAL INFO

Title: 4a_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478098
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C20H16F3NO2
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: -1276.67778751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5399 -2.5621 -2.8318 5.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1680 -159.1204 -189.1415 -1.4613 -28.5006 -11.7556

JOB |

Energies

Energy Value Units
SCF Done: -1276.67778751 Eh
Zero-point correction 0.318723 Eh
Thermal correction to Energy 0.342089 Eh
Thermal correction to Enthalpy 0.343033 Eh
Thermal correction to Gibbs Free Energy 0.263646 Eh
Sum of electronic and zero-point Energies -1276.359064 Eh
Sum of electronic and thermal Energies -1276.335698 Eh
Sum of electronic and thermal Enthalpies -1276.334754 Eh
Sum of electronic and thermal Free Energies -1276.414141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5399 -2.5621 -2.8318 5.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1680 -159.1204 -189.1415 -1.4613 -28.5006 -11.7556

Report data Creative Commons License
This HTML file Creative Commons License