GENERAL INFO

Title: 32-TS3a-2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H31AuO2P
Calculation type: Geometry optimization TS
Method(s): BP86 - 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: -1560.78909454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 6.3659 1.2682 6.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5976 -112.0796 -177.8776 10.4928 -3.3932 3.1652

JOB |

Energies

Energy Value Units
SCF Done: -1560.78909454 Eh
Zero-point correction 0.478461 Eh
Thermal correction to Energy 0.510334 Eh
Thermal correction to Enthalpy 0.511279 Eh
Thermal correction to Gibbs Free Energy 0.413316 Eh
Sum of electronic and zero-point Energies -1560.310634 Eh
Sum of electronic and thermal Energies -1560.278760 Eh
Sum of electronic and thermal Enthalpies -1560.277816 Eh
Sum of electronic and thermal Free Energies -1560.375779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2545 6.3659 1.2682 6.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5977 -112.0797 -177.8776 10.4929 -3.3932 3.1652

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