GENERAL INFO

Title: TS(S6a-S7a)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rodríguez Sugranyes, Arnau
Formula: C34H35BrNO2Rh
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: -4204.93196119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5326 -2.8153 -3.9860 6.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4849 -230.2439 -245.2565 2.9768 3.7281 7.6436

JOB |

Energies

Energy Value Units
SCF Done: -4204.93196119 Eh
Zero-point correction 0.606097 Eh
Thermal correction to Energy 0.643977 Eh
Thermal correction to Enthalpy 0.644921 Eh
Thermal correction to Gibbs Free Energy 0.538126 Eh
Sum of electronic and zero-point Energies -4204.325864 Eh
Sum of electronic and thermal Energies -4204.287985 Eh
Sum of electronic and thermal Enthalpies -4204.287040 Eh
Sum of electronic and thermal Free Energies -4204.393835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5326 -2.8153 -3.9860 6.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4849 -230.2439 -245.2565 2.9768 3.7281 7.6436

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