GENERAL INFO

Title: 9aa-Int1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H37AuO2P
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

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: -1564.27345491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9848 -9.7731 2.2980 16.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4613 -122.1984 -167.0295 -17.8575 9.5160 -20.4559

JOB |

Energies

Energy Value Units
SCF Done: -1564.27345491 Eh
Zero-point correction 0.558711 Eh
Thermal correction to Energy 0.594503 Eh
Thermal correction to Enthalpy 0.595447 Eh
Thermal correction to Gibbs Free Energy 0.486744 Eh
Sum of electronic and zero-point Energies -1563.714744 Eh
Sum of electronic and thermal Energies -1563.678952 Eh
Sum of electronic and thermal Enthalpies -1563.678008 Eh
Sum of electronic and thermal Free Energies -1563.786711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9848 -9.7731 2.2981 16.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4613 -122.1984 -167.0295 -17.8575 9.5161 -20.4559

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