GENERAL INFO

Title: A4ipr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67412
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H30BrAuOP
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1307.54327716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8854 13.2520 0.9289 13.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0414 6.2748 -166.1639 -42.0646 0.1265 -5.5933

JOB |

Energies

Energy Value Units
SCF Done: -1307.54327716 Eh
Zero-point correction 0.451844 Eh
Thermal correction to Energy 0.480414 Eh
Thermal correction to Enthalpy 0.481358 Eh
Thermal correction to Gibbs Free Energy 0.390515 Eh
Sum of electronic and zero-point Energies -1307.091433 Eh
Sum of electronic and thermal Energies -1307.062863 Eh
Sum of electronic and thermal Enthalpies -1307.061919 Eh
Sum of electronic and thermal Free Energies -1307.152762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8854 13.2520 0.9289 13.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0413 6.2749 -166.1639 -42.0645 0.1265 -5.5933

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