GENERAL INFO

Title: TSXII_XIV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23116
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: -3060.27408989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4460 5.1764 -1.5446 10.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9917 -291.3291 -296.0971 -3.4017 9.3037 -8.7316

JOB |

Energies

Energy Value Units
SCF Done: -3060.27408989 Eh
Zero-point correction 0.468982 Eh
Thermal correction to Energy 0.516911 Eh
Thermal correction to Enthalpy 0.517855 Eh
Thermal correction to Gibbs Free Energy 0.381117 Eh
Sum of electronic and zero-point Energies -3059.805108 Eh
Sum of electronic and thermal Energies -3059.757179 Eh
Sum of electronic and thermal Enthalpies -3059.756235 Eh
Sum of electronic and thermal Free Energies -3059.892973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4459 5.1764 -1.5446 10.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9917 -291.3291 -296.0971 -3.4017 9.3037 -8.7316

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