GENERAL INFO

Title: /Rh/TScis_IV__VIc MM3-6-ciscyclopropanation-CHD-TSopt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27391
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: -2905.18019178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5198 7.5563 -6.3541 13.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2108 -268.4908 -261.6545 -7.9870 11.9450 -16.9489

JOB |

Energies

Energy Value Units
SCF Done: -2905.18019178 Eh
Zero-point correction 0.383031 Eh
Thermal correction to Energy 0.427114 Eh
Thermal correction to Enthalpy 0.428058 Eh
Thermal correction to Gibbs Free Energy 0.297403 Eh
Sum of electronic and zero-point Energies -2904.797161 Eh
Sum of electronic and thermal Energies -2904.753078 Eh
Sum of electronic and thermal Enthalpies -2904.752134 Eh
Sum of electronic and thermal Free Energies -2904.882789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5198 7.5563 -6.3541 13.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.2107 -268.4908 -261.6545 -7.9869 11.9450 -16.9489

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