GENERAL INFO

Title: TScisVI_VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23124
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H22F12O9Rh2
Calculation type: Geometry optimization TS
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3060.27969006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9551 8.2123 -0.0544 12.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8834 -290.9216 -293.3199 -0.9382 1.3736 -6.6820

JOB |

Energies

Energy Value Units
SCF Done: -3060.27969006 Eh
Zero-point correction 0.469913 Eh
Thermal correction to Energy 0.517637 Eh
Thermal correction to Enthalpy 0.518581 Eh
Thermal correction to Gibbs Free Energy 0.382836 Eh
Sum of electronic and zero-point Energies -3059.809777 Eh
Sum of electronic and thermal Energies -3059.762053 Eh
Sum of electronic and thermal Enthalpies -3059.761109 Eh
Sum of electronic and thermal Free Energies -3059.896854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9552 8.2123 -0.0544 12.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8835 -290.9217 -293.3199 -0.9382 1.3736 -6.6820

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