GENERAL INFO

Title: 9ba-Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27683
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: -1564.27412822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3335 5.2335 -5.4703 13.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7451 -172.0185 -87.3388 -3.0511 23.4614 -33.9703

JOB |

Energies

Energy Value Units
SCF Done: -1564.27412822 Eh
Zero-point correction 0.562406 Eh
Thermal correction to Energy 0.596218 Eh
Thermal correction to Enthalpy 0.597163 Eh
Thermal correction to Gibbs Free Energy 0.495431 Eh
Sum of electronic and zero-point Energies -1563.711722 Eh
Sum of electronic and thermal Energies -1563.677910 Eh
Sum of electronic and thermal Enthalpies -1563.676966 Eh
Sum of electronic and thermal Free Energies -1563.778697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3335 5.2335 -5.4703 13.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7452 -172.0184 -87.3391 -3.0511 23.4614 -33.9702

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