GENERAL INFO

Title: TS(S6'b-S8b)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rodríguez Sugranyes, Arnau
Formula: C32H31BrNO2Rh
Calculation type: Geometry optimization TS
Method(s): wb97xd - Grimme-D2
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: -4126.38254221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5195 -5.3148 -0.1915 5.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4748 -214.2508 -233.4379 3.6019 0.7939 -3.6927

JOB |

Energies

Energy Value Units
SCF Done: -4126.38254221 Eh
Zero-point correction 0.550795 Eh
Thermal correction to Energy 0.585878 Eh
Thermal correction to Enthalpy 0.586822 Eh
Thermal correction to Gibbs Free Energy 0.485323 Eh
Sum of electronic and zero-point Energies -4125.831747 Eh
Sum of electronic and thermal Energies -4125.796664 Eh
Sum of electronic and thermal Enthalpies -4125.795720 Eh
Sum of electronic and thermal Free Energies -4125.897219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5195 -5.3148 -0.1915 5.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4748 -214.2508 -233.4378 3.6019 0.7939 -3.6927

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