GENERAL INFO

Title: TSre
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C18H23BrAuP
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1190.38648449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9279 -0.0371 -10.4756 10.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5860 -148.3048 -207.9132 -5.9466 -20.1054 -9.2593

JOB |

Energies

Energy Value Units
SCF Done: -1190.38648449 Eh
Zero-point correction 0.358054 Eh
Thermal correction to Energy 0.382707 Eh
Thermal correction to Enthalpy 0.383651 Eh
Thermal correction to Gibbs Free Energy 0.299601 Eh
Sum of electronic and zero-point Energies -1190.028430 Eh
Sum of electronic and thermal Energies -1190.003778 Eh
Sum of electronic and thermal Enthalpies -1190.002834 Eh
Sum of electronic and thermal Free Energies -1190.086884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9279 -0.0371 -10.4756 10.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5860 -148.3048 -207.9130 -5.9466 -20.1055 -9.2594

Report data Creative Commons License
This HTML file Creative Commons License