GENERAL INFO

Title: TS1a-2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Cataffo, Andrea
Formula: C43H50AuNO2P
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: -2351.00945822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4407 35.0328 31.3992 47.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9657 -15.5709 -42.2230 25.4157 81.4883 235.5755

JOB |

Energies

Energy Value Units
SCF Done: -2351.00945822 Eh
Zero-point correction 0.831771 Eh
Thermal correction to Energy 0.879724 Eh
Thermal correction to Enthalpy 0.880668 Eh
Thermal correction to Gibbs Free Energy 0.749644 Eh
Sum of electronic and zero-point Energies -2350.177688 Eh
Sum of electronic and thermal Energies -2350.129734 Eh
Sum of electronic and thermal Enthalpies -2350.128790 Eh
Sum of electronic and thermal Free Energies -2350.259814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4407 35.0328 31.3992 47.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9657 -15.5712 -42.2235 25.4157 81.4882 235.5752

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