GENERAL INFO

Title: TSD7-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67135
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H33AuO2P
Calculation type: Geometry optimization Minimum
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

Frozen section

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: -1371.36264856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3093 2.4875 -2.3220 8.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9580 -136.0409 -151.3927 -7.1807 -7.4414 0.3343

JOB |

Energies

Energy Value Units
SCF Done: -1371.36184811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6084 3.2673 -2.8695 9.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1359 -138.2137 -147.4866 -6.4110 -8.4960 -0.9575

JOB |

Energies

Energy Value Units
SCF Done: -1371.36184811 Eh
Zero-point correction 0.479480 Eh
Thermal correction to Energy 0.510723 Eh
Thermal correction to Enthalpy 0.511667 Eh
Thermal correction to Gibbs Free Energy 0.413978 Eh
Sum of electronic and zero-point Energies -1370.882369 Eh
Sum of electronic and thermal Energies -1370.851125 Eh
Sum of electronic and thermal Enthalpies -1370.850181 Eh
Sum of electronic and thermal Free Energies -1370.947870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6084 3.2673 -2.8695 9.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1359 -138.2137 -147.4865 -6.4110 -8.4960 -0.9575

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