GENERAL INFO

Title: preA7ipr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67131
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C22H38BrAuO2P
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: -1501.90603448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6980 6.5964 0.2565 7.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7870 -48.0425 -170.3941 4.2420 0.3356 -0.5855

JOB |

Energies

Energy Value Units
SCF Done: -1501.90603448 Eh
Zero-point correction 0.556784 Eh
Thermal correction to Energy 0.593508 Eh
Thermal correction to Enthalpy 0.594452 Eh
Thermal correction to Gibbs Free Energy 0.483476 Eh
Sum of electronic and zero-point Energies -1501.349250 Eh
Sum of electronic and thermal Energies -1501.312526 Eh
Sum of electronic and thermal Enthalpies -1501.311582 Eh
Sum of electronic and thermal Free Energies -1501.422559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6980 6.5963 0.2565 7.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7870 -48.0426 -170.3941 4.2420 0.3356 -0.5855

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