GENERAL INFO

Title: TSA10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67188
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26BrAuOP
Calculation type: Geometry optimization TS
Method(s): B3LYP - 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: -1228.89153883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6211 3.1603 -2.1876 5.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8670 -50.4984 -143.4460 12.9341 -4.1793 -5.6789

JOB |

Energies

Energy Value Units
SCF Done: -1228.89153883 Eh
Zero-point correction 0.393287 Eh
Thermal correction to Energy 0.419297 Eh
Thermal correction to Enthalpy 0.420241 Eh
Thermal correction to Gibbs Free Energy 0.335535 Eh
Sum of electronic and zero-point Energies -1228.498251 Eh
Sum of electronic and thermal Energies -1228.472242 Eh
Sum of electronic and thermal Enthalpies -1228.471297 Eh
Sum of electronic and thermal Free Energies -1228.556003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6211 3.1603 -2.1876 5.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8669 -50.4983 -143.4460 12.9341 -4.1793 -5.6789

Report data Creative Commons License
This HTML file Creative Commons License