GENERAL INFO

Title: /Rh/TS_Va_Vb MM3-34-transdistal-to-cisdistal-TSopt_unfrozen
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Armengol i Relats, Helena
Formula: C23H16F12O8Rh2
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: -2905.18831489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0501 17.4421 -4.4450 18.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.2364 -207.1423 -279.1258 -7.4948 -2.6299 -18.3085

JOB |

Energies

Energy Value Units
SCF Done: -2905.18831489 Eh
Zero-point correction 0.384359 Eh
Thermal correction to Energy 0.427627 Eh
Thermal correction to Enthalpy 0.428571 Eh
Thermal correction to Gibbs Free Energy 0.299925 Eh
Sum of electronic and zero-point Energies -2904.803956 Eh
Sum of electronic and thermal Energies -2904.760688 Eh
Sum of electronic and thermal Enthalpies -2904.759744 Eh
Sum of electronic and thermal Free Energies -2904.888390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0501 17.4421 -4.4450 18.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.2364 -207.1423 -279.1258 -7.4948 -2.6299 -18.3086

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