GENERAL INFO

Title: A4b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67416
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30BrAuO2P
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: -1344.65133370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3674 12.6715 1.4936 12.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3871 9.6229 -157.5156 -27.3755 4.1426 -2.9408

JOB |

Energies

Energy Value Units
SCF Done: -1344.65133370 Eh
Zero-point correction 0.449500 Eh
Thermal correction to Energy 0.479199 Eh
Thermal correction to Enthalpy 0.480143 Eh
Thermal correction to Gibbs Free Energy 0.386484 Eh
Sum of electronic and zero-point Energies -1344.201834 Eh
Sum of electronic and thermal Energies -1344.172135 Eh
Sum of electronic and thermal Enthalpies -1344.171191 Eh
Sum of electronic and thermal Free Energies -1344.264849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3674 12.6715 1.4936 12.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3872 9.6230 -157.5156 -27.3755 4.1426 -2.9408

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