GENERAL INFO

Title: tfmbCOO_Cs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33587
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C5H6CsF3O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -664.674512678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1592 2.3734 8.9579 12.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3376 -75.9335 -44.1128 5.7587 47.6574 10.3851

JOB |

Energies

Energy Value Units
SCF Done: -664.674512678 Eh
Zero-point correction 0.111958 Eh
Thermal correction to Energy 0.124277 Eh
Thermal correction to Enthalpy 0.125221 Eh
Thermal correction to Gibbs Free Energy 0.066947 Eh
Sum of electronic and zero-point Energies -664.562555 Eh
Sum of electronic and thermal Energies -664.550236 Eh
Sum of electronic and thermal Enthalpies -664.549292 Eh
Sum of electronic and thermal Free Energies -664.607566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1592 2.3734 8.9579 12.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3376 -75.9335 -44.1128 5.7587 47.6574 10.3851

Report data Creative Commons License
This HTML file Creative Commons License