GENERAL INFO

Title: TSE2_SM9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/87644
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H29AuPSi
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: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1279.37381571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8646 -0.4724 -4.4284 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9420 -125.7425 -45.6142 -0.0276 -9.6028 2.6875

JOB |

Energies

Energy Value Units
SCF Done: -1279.37381571 Eh
Zero-point correction 0.385945 Eh
Thermal correction to Energy 0.412597 Eh
Thermal correction to Enthalpy 0.413541 Eh
Thermal correction to Gibbs Free Energy 0.325997 Eh
Sum of electronic and zero-point Energies -1278.987871 Eh
Sum of electronic and thermal Energies -1278.961219 Eh
Sum of electronic and thermal Enthalpies -1278.960275 Eh
Sum of electronic and thermal Free Energies -1279.047819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8646 -0.4724 -4.4284 4.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9420 -125.7425 -45.6142 -0.0276 -9.6028 2.6875

Report data Creative Commons License
This HTML file Creative Commons License