GENERAL INFO

Title: 32-TS1-2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27658
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: -1560.78286990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 -6.3166 -0.5486 6.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8342 -125.3599 -170.6349 6.9974 -16.3037 7.7098

JOB |

Energies

Energy Value Units
SCF Done: -1560.78286990 Eh
Zero-point correction 0.477304 Eh
Thermal correction to Energy 0.510389 Eh
Thermal correction to Enthalpy 0.511334 Eh
Thermal correction to Gibbs Free Energy 0.409607 Eh
Sum of electronic and zero-point Energies -1560.305566 Eh
Sum of electronic and thermal Energies -1560.272480 Eh
Sum of electronic and thermal Enthalpies -1560.271536 Eh
Sum of electronic and thermal Free Energies -1560.373263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8191 -6.3166 -0.5486 6.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8342 -125.3600 -170.6349 6.9975 -16.3037 7.7098

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