GENERAL INFO

Title: TSIII_IVstar
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23059
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C26H20F12O8Rh2
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: -3021.95141209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4923 7.0941 -4.2438 8.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.7907 -272.5898 -295.6782 0.0393 3.4715 -6.6600

JOB |

Energies

Energy Value Units
SCF Done: -3021.95141209 Eh
Zero-point correction 0.444604 Eh
Thermal correction to Energy 0.492263 Eh
Thermal correction to Enthalpy 0.493207 Eh
Thermal correction to Gibbs Free Energy 0.358672 Eh
Sum of electronic and zero-point Energies -3021.506808 Eh
Sum of electronic and thermal Energies -3021.459149 Eh
Sum of electronic and thermal Enthalpies -3021.458205 Eh
Sum of electronic and thermal Free Energies -3021.592740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4923 7.0941 -4.2438 8.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.7907 -272.5898 -295.6782 0.0393 3.4715 -6.6600

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