GENERAL INFO

Title: CsF_TM_atfms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33640
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C12H20BCsF4S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

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: -1312.36527793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5709 -7.9214 1.4255 8.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0254 -99.4216 -144.1434 -15.4289 27.4079 -44.4862

JOB |

Energies

Energy Value Units
SCF Done: -1312.36527793 Eh
Zero-point correction 0.309341 Eh
Thermal correction to Energy 0.330115 Eh
Thermal correction to Enthalpy 0.331059 Eh
Thermal correction to Gibbs Free Energy 0.256500 Eh
Sum of electronic and zero-point Energies -1312.055937 Eh
Sum of electronic and thermal Energies -1312.035163 Eh
Sum of electronic and thermal Enthalpies -1312.034219 Eh
Sum of electronic and thermal Free Energies -1312.108777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5708 -7.9214 1.4255 8.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0254 -99.4216 -144.1434 -15.4289 27.4079 -44.4862

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