GENERAL INFO

Title: TSoa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97667
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: -1190.39048952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3809 3.8133 8.6307 10.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9457 -156.5825 -202.1751 16.7068 4.0215 -22.4084

JOB |

Energies

Energy Value Units
SCF Done: -1190.39048952 Eh
Zero-point correction 0.357941 Eh
Thermal correction to Energy 0.382898 Eh
Thermal correction to Enthalpy 0.383842 Eh
Thermal correction to Gibbs Free Energy 0.297703 Eh
Sum of electronic and zero-point Energies -1190.032548 Eh
Sum of electronic and thermal Energies -1190.007592 Eh
Sum of electronic and thermal Enthalpies -1190.006647 Eh
Sum of electronic and thermal Free Energies -1190.092787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3809 3.8132 8.6307 10.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9457 -156.5825 -202.1751 16.7068 4.0214 -22.4084

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