GENERAL INFO

Title: TSB7-8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67165
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H35AuO2P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1563.11161246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2648 0.6485 -4.1449 9.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6094 -162.7845 -170.3974 -5.0491 -13.6506 -3.3282

JOB |

Energies

Energy Value Units
SCF Done: -1563.11161581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3937 0.6579 -4.2541 9.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4886 -163.0677 -170.1038 -5.0528 -13.9187 -3.2348

JOB |

Energies

Energy Value Units
SCF Done: -1563.11161581 Eh
Zero-point correction 0.532441 Eh
Thermal correction to Energy 0.566807 Eh
Thermal correction to Enthalpy 0.567751 Eh
Thermal correction to Gibbs Free Energy 0.462831 Eh
Sum of electronic and zero-point Energies -1562.579175 Eh
Sum of electronic and thermal Energies -1562.544809 Eh
Sum of electronic and thermal Enthalpies -1562.543865 Eh
Sum of electronic and thermal Free Energies -1562.648784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3937 0.6579 -4.2541 9.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4886 -163.0677 -170.1038 -5.0527 -13.9188 -3.2348

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