GENERAL INFO

Title: 9ab-Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27696
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: -1564.26822499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.0810 4.1586 -2.4876 24.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3609 -163.2668 -124.7117 9.0653 -39.0068 17.4087

JOB |

Energies

Energy Value Units
SCF Done: -1564.26822499 Eh
Zero-point correction 0.561518 Eh
Thermal correction to Energy 0.595375 Eh
Thermal correction to Enthalpy 0.596319 Eh
Thermal correction to Gibbs Free Energy 0.493529 Eh
Sum of electronic and zero-point Energies -1563.706707 Eh
Sum of electronic and thermal Energies -1563.672850 Eh
Sum of electronic and thermal Enthalpies -1563.671906 Eh
Sum of electronic and thermal Free Energies -1563.774696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.0810 4.1586 -2.4876 24.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3609 -163.2666 -124.7116 9.0653 -39.0069 17.4086

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