GENERAL INFO

Title: TSVIII_X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23087
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: -3060.29164633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2083 6.8630 1.0408 7.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.9033 -284.5625 -298.6877 9.7083 1.8101 5.2359

JOB |

Energies

Energy Value Units
SCF Done: -3060.29164633 Eh
Zero-point correction 0.471296 Eh
Thermal correction to Energy 0.518129 Eh
Thermal correction to Enthalpy 0.519073 Eh
Thermal correction to Gibbs Free Energy 0.387372 Eh
Sum of electronic and zero-point Energies -3059.820350 Eh
Sum of electronic and thermal Energies -3059.773517 Eh
Sum of electronic and thermal Enthalpies -3059.772573 Eh
Sum of electronic and thermal Free Energies -3059.904275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2083 6.8631 1.0408 7.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.9032 -284.5625 -298.6876 9.7084 1.8101 5.2359

Report data Creative Commons License
This HTML file Creative Commons License