GENERAL INFO

Title: TS(S6b-S7b)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108532
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: -4126.38035960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4498 -3.9914 -1.8889 6.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4055 -213.8118 -237.4619 3.0630 -4.3750 3.3511

JOB |

Energies

Energy Value Units
SCF Done: -4126.38035960 Eh
Zero-point correction 0.550244 Eh
Thermal correction to Energy 0.585613 Eh
Thermal correction to Enthalpy 0.586557 Eh
Thermal correction to Gibbs Free Energy 0.483989 Eh
Sum of electronic and zero-point Energies -4125.830116 Eh
Sum of electronic and thermal Energies -4125.794746 Eh
Sum of electronic and thermal Enthalpies -4125.793802 Eh
Sum of electronic and thermal Free Energies -4125.896371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4498 -3.9914 -1.8889 6.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4054 -213.8117 -237.4619 3.0630 -4.3750 3.3511

Report data Creative Commons License
This HTML file Creative Commons License