GENERAL INFO

Title: 9ba-Int5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27680
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: -1564.29916745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6901 3.5758 6.2807 22.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6521 -145.2349 -107.5799 35.7758 65.4748 49.2589

JOB |

Energies

Energy Value Units
SCF Done: -1564.29916745 Eh
Zero-point correction 0.564854 Eh
Thermal correction to Energy 0.597438 Eh
Thermal correction to Enthalpy 0.598382 Eh
Thermal correction to Gibbs Free Energy 0.498963 Eh
Sum of electronic and zero-point Energies -1563.734314 Eh
Sum of electronic and thermal Energies -1563.701730 Eh
Sum of electronic and thermal Enthalpies -1563.700785 Eh
Sum of electronic and thermal Free Energies -1563.800204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.6901 3.5758 6.2807 22.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6522 -145.2349 -107.5799 35.7758 65.4748 49.2589

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