GENERAL INFO

Title: Z-B3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60595
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H26ClAuO4P
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: -2015.97664928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8654 -5.6074 6.3384 8.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3412 -154.8238 -156.2133 -0.7067 -13.3817 -4.4116

JOB |

Energies

Energy Value Units
SCF Done: -2015.97664928 Eh
Zero-point correction 0.426613 Eh
Thermal correction to Energy 0.457716 Eh
Thermal correction to Enthalpy 0.458660 Eh
Thermal correction to Gibbs Free Energy 0.360510 Eh
Sum of electronic and zero-point Energies -2015.550036 Eh
Sum of electronic and thermal Energies -2015.518933 Eh
Sum of electronic and thermal Enthalpies -2015.517989 Eh
Sum of electronic and thermal Free Energies -2015.616139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8654 -5.6074 6.3384 8.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3412 -154.8237 -156.2133 -0.7067 -13.3817 -4.4116

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