GENERAL INFO

Title: 32-TS3b-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H31AuO2P
Calculation type: Geometry optimization TS
Method(s): RBP86 - 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: -1560.79723704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5784 0.5984 0.2965 2.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5140 -118.3988 -163.9745 -15.4206 2.7244 -26.7762

JOB |

Energies

Energy Value Units
SCF Done: -1560.79723704 Eh
Zero-point correction 0.478606 Eh
Thermal correction to Energy 0.510264 Eh
Thermal correction to Enthalpy 0.511208 Eh
Thermal correction to Gibbs Free Energy 0.414004 Eh
Sum of electronic and zero-point Energies -1560.318631 Eh
Sum of electronic and thermal Energies -1560.286973 Eh
Sum of electronic and thermal Enthalpies -1560.286029 Eh
Sum of electronic and thermal Free Energies -1560.383233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5784 0.5984 0.2965 2.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5140 -118.3988 -163.9745 -15.4206 2.7244 -26.7762

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