GENERAL INFO

Title: TS(S6'a-S8a)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108531
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: -4204.93044915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3361 -5.1428 0.3253 5.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6079 -227.3564 -246.3799 2.8652 0.1386 -0.4410

JOB |

Energies

Energy Value Units
SCF Done: -4204.93044915 Eh
Zero-point correction 0.606129 Eh
Thermal correction to Energy 0.644013 Eh
Thermal correction to Enthalpy 0.644957 Eh
Thermal correction to Gibbs Free Energy 0.538155 Eh
Sum of electronic and zero-point Energies -4204.324320 Eh
Sum of electronic and thermal Energies -4204.286437 Eh
Sum of electronic and thermal Enthalpies -4204.285492 Eh
Sum of electronic and thermal Free Energies -4204.392294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3361 -5.1428 0.3253 5.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.6079 -227.3564 -246.3799 2.8652 0.1386 -0.4410

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