GENERAL INFO

Title: 32-Int2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C24H31AuO2P
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -1560.80195382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 -1.4212 2.2218 2.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9503 -117.7462 -166.9497 5.8695 -19.0745 7.4149

JOB |

Energies

Energy Value Units
SCF Done: -1560.80195382 Eh
Zero-point correction 0.479624 Eh
Thermal correction to Energy 0.511963 Eh
Thermal correction to Enthalpy 0.512907 Eh
Thermal correction to Gibbs Free Energy 0.413706 Eh
Sum of electronic and zero-point Energies -1560.322330 Eh
Sum of electronic and thermal Energies -1560.289991 Eh
Sum of electronic and thermal Enthalpies -1560.289047 Eh
Sum of electronic and thermal Free Energies -1560.388248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 -1.4212 2.2218 2.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9502 -117.7462 -166.9497 5.8695 -19.0746 7.4150

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