GENERAL INFO

Title: 9bb-Int1c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27678
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: -1564.27668737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7857 -4.2267 6.3660 13.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6772 -147.3602 -163.3964 -17.9824 22.2306 -11.5804

JOB |

Energies

Energy Value Units
SCF Done: -1564.27668737 Eh
Zero-point correction 0.559065 Eh
Thermal correction to Energy 0.594470 Eh
Thermal correction to Enthalpy 0.595414 Eh
Thermal correction to Gibbs Free Energy 0.490459 Eh
Sum of electronic and zero-point Energies -1563.717622 Eh
Sum of electronic and thermal Energies -1563.682218 Eh
Sum of electronic and thermal Enthalpies -1563.681274 Eh
Sum of electronic and thermal Free Energies -1563.786229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7858 -4.2267 6.3660 13.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6772 -147.3601 -163.3963 -17.9824 22.2305 -11.5804

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