GENERAL INFO

Title: /Rh/TS_IV_Vb MM3-10-transcyclopropanation-CHD-TSopt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27381
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: -2905.18381971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1912 -9.1313 -5.0309 11.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5981 -267.3595 -271.8552 -0.8117 -3.8751 18.3993

JOB |

Energies

Energy Value Units
SCF Done: -2905.18381971 Eh
Zero-point correction 0.383856 Eh
Thermal correction to Energy 0.427340 Eh
Thermal correction to Enthalpy 0.428285 Eh
Thermal correction to Gibbs Free Energy 0.302356 Eh
Sum of electronic and zero-point Energies -2904.799963 Eh
Sum of electronic and thermal Energies -2904.756479 Eh
Sum of electronic and thermal Enthalpies -2904.755535 Eh
Sum of electronic and thermal Free Energies -2904.881464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1912 -9.1313 -5.0309 11.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.5981 -267.3595 -271.8552 -0.8117 -3.8751 18.3993

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