GENERAL INFO

Title: A4c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67415
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C19H34BrAuO3P
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: -1460.39336380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 14.0276 0.3380 14.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7587 20.1210 -170.1909 -22.7242 -0.0732 -8.4873

JOB |

Energies

Energy Value Units
SCF Done: -1460.39336380 Eh
Zero-point correction 0.502577 Eh
Thermal correction to Energy 0.536296 Eh
Thermal correction to Enthalpy 0.537240 Eh
Thermal correction to Gibbs Free Energy 0.433602 Eh
Sum of electronic and zero-point Energies -1459.890786 Eh
Sum of electronic and thermal Energies -1459.857068 Eh
Sum of electronic and thermal Enthalpies -1459.856124 Eh
Sum of electronic and thermal Free Energies -1459.959762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9355 14.0276 0.3380 14.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7587 20.1210 -170.1910 -22.7242 -0.0732 -8.4873

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