GENERAL INFO

Title: 8-F_opt_toluene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478103
Program: Gaussian 09 ES64L-G09RevD.01
Author: Limburg, Bart: Duran, Jordi: Companyó, Xavier
Formula: C17H23FN2O2
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: -1021.58849006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0000 0.9796 -7.5951 8.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9953 -130.4519 -120.3638 3.1221 -40.5981 19.7872

JOB |

Energies

Energy Value Units
SCF Done: -1021.58849006 Eh
Zero-point correction 0.386564 Eh
Thermal correction to Energy 0.406936 Eh
Thermal correction to Enthalpy 0.407880 Eh
Thermal correction to Gibbs Free Energy 0.337100 Eh
Sum of electronic and zero-point Energies -1021.201926 Eh
Sum of electronic and thermal Energies -1021.181554 Eh
Sum of electronic and thermal Enthalpies -1021.180610 Eh
Sum of electronic and thermal Free Energies -1021.251390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0000 0.9796 -7.5951 8.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9953 -130.4519 -120.3638 3.1221 -40.5981 19.7872

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