GENERAL INFO

Title: 9ab-Int2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27692
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: -1564.28730302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6911 4.0525 0.2799 19.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2624 -120.0020 -135.5058 14.1171 -8.0801 -39.7693

JOB |

Energies

Energy Value Units
SCF Done: -1564.28730302 Eh
Zero-point correction 0.561646 Eh
Thermal correction to Energy 0.595806 Eh
Thermal correction to Enthalpy 0.596751 Eh
Thermal correction to Gibbs Free Energy 0.493222 Eh
Sum of electronic and zero-point Energies -1563.725657 Eh
Sum of electronic and thermal Energies -1563.691497 Eh
Sum of electronic and thermal Enthalpies -1563.690552 Eh
Sum of electronic and thermal Free Energies -1563.794081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6911 4.0525 0.2799 19.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2624 -120.0020 -135.5058 14.1170 -8.0801 -39.7693

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