GENERAL INFO

Title: TSXIX_XX
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23035
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H16F12O8Rh2
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: -2981.42319484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7893 6.3685 -6.4167 12.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6696 -284.7303 -274.8192 -9.8548 7.6588 -0.6116

JOB |

Energies

Energy Value Units
SCF Done: -2981.42319484 Eh
Zero-point correction 0.395847 Eh
Thermal correction to Energy 0.440758 Eh
Thermal correction to Enthalpy 0.441702 Eh
Thermal correction to Gibbs Free Energy 0.310333 Eh
Sum of electronic and zero-point Energies -2981.027348 Eh
Sum of electronic and thermal Energies -2980.982437 Eh
Sum of electronic and thermal Enthalpies -2980.981493 Eh
Sum of electronic and thermal Free Energies -2981.112861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7893 6.3685 -6.4167 12.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.6695 -284.7303 -274.8192 -9.8548 7.6588 -0.6116

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