GENERAL INFO

Title: 32-Int3b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27657
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: -1560.79937715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 2.5664 0.2926 2.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9506 -110.8174 -165.1524 -12.4435 3.9307 -28.8093

JOB |

Energies

Energy Value Units
SCF Done: -1560.79937715 Eh
Zero-point correction 0.479803 Eh
Thermal correction to Energy 0.511957 Eh
Thermal correction to Enthalpy 0.512902 Eh
Thermal correction to Gibbs Free Energy 0.414480 Eh
Sum of electronic and zero-point Energies -1560.319574 Eh
Sum of electronic and thermal Energies -1560.287420 Eh
Sum of electronic and thermal Enthalpies -1560.286476 Eh
Sum of electronic and thermal Free Energies -1560.384897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 2.5664 0.2926 2.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9506 -110.8173 -165.1524 -12.4435 3.9307 -28.8093

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