GENERAL INFO

Title: TSVII_IX
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23069
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: -3060.29680744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5811 7.7304 1.7378 8.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9743 -287.4247 -290.0892 10.1923 1.1163 3.5030

JOB |

Energies

Energy Value Units
SCF Done: -3060.29680744 Eh
Zero-point correction 0.470724 Eh
Thermal correction to Energy 0.517939 Eh
Thermal correction to Enthalpy 0.518883 Eh
Thermal correction to Gibbs Free Energy 0.385427 Eh
Sum of electronic and zero-point Energies -3059.826084 Eh
Sum of electronic and thermal Energies -3059.778868 Eh
Sum of electronic and thermal Enthalpies -3059.777924 Eh
Sum of electronic and thermal Free Energies -3059.911380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5811 7.7304 1.7378 8.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.9743 -287.4247 -290.0892 10.1923 1.1163 3.5030

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