GENERAL INFO

Title: 3a_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478097
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: -1276.66537793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1608 -4.6093 -1.6031 7.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5728 -156.0829 -152.5721 6.0347 -2.1513 -9.2094

JOB |

Energies

Energy Value Units
SCF Done: -1276.66537793 Eh
Zero-point correction 0.317852 Eh
Thermal correction to Energy 0.341477 Eh
Thermal correction to Enthalpy 0.342421 Eh
Thermal correction to Gibbs Free Energy 0.260804 Eh
Sum of electronic and zero-point Energies -1276.347526 Eh
Sum of electronic and thermal Energies -1276.323901 Eh
Sum of electronic and thermal Enthalpies -1276.322957 Eh
Sum of electronic and thermal Free Energies -1276.404574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1608 -4.6093 -1.6031 7.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5728 -156.0829 -152.5721 6.0347 -2.1513 -9.2094

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