GENERAL INFO

Title: 9a-TS6-7b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C23H33AuOP
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: -1448.56561761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.0424 -0.9400 -8.6128 21.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0266 -150.1504 -122.9011 -11.9117 -49.8056 5.1353

JOB |

Energies

Energy Value Units
SCF Done: -1448.56561761 Eh
Zero-point correction 0.509716 Eh
Thermal correction to Energy 0.537855 Eh
Thermal correction to Enthalpy 0.538799 Eh
Thermal correction to Gibbs Free Energy 0.451285 Eh
Sum of electronic and zero-point Energies -1448.055902 Eh
Sum of electronic and thermal Energies -1448.027762 Eh
Sum of electronic and thermal Enthalpies -1448.026818 Eh
Sum of electronic and thermal Free Energies -1448.114332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.0424 -0.9400 -8.6128 21.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0266 -150.1505 -122.9010 -11.9117 -49.8056 5.1353

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