GENERAL INFO

Title: TSD7-8ConfB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67136
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] (calculation did not converge)

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: -1371.36269303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9413 6.7759 2.2189 7.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1715 -108.3990 -152.3793 7.4946 11.5133 2.7507

JOB |

Energies

Energy Value Units
SCF Done: -1371.35971059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3813 9.1656 3.1781 11.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4286 -113.1666 -153.8103 12.8774 11.0877 4.6678

JOB |

Energies

Energy Value Units
SCF Done: -1371.35971059 Eh
Zero-point correction 0.479613 Eh
Thermal correction to Energy 0.510695 Eh
Thermal correction to Enthalpy 0.511639 Eh
Thermal correction to Gibbs Free Energy 0.414848 Eh
Sum of electronic and zero-point Energies -1370.880097 Eh
Sum of electronic and thermal Energies -1370.849016 Eh
Sum of electronic and thermal Enthalpies -1370.848071 Eh
Sum of electronic and thermal Free Energies -1370.944862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3813 9.1656 3.1781 11.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4286 -113.1666 -153.8103 12.8774 11.0877 4.6678

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