GENERAL INFO

Title: Z-A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60559
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H29AuO5P
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: -1670.90592438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7087 -5.4829 3.7660 7.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4497 -159.6789 -144.7210 -7.9109 -0.4612 -15.5962

JOB |

Energies

Energy Value Units
SCF Done: -1670.90592438 Eh
Zero-point correction 0.469354 Eh
Thermal correction to Energy 0.501766 Eh
Thermal correction to Enthalpy 0.502710 Eh
Thermal correction to Gibbs Free Energy 0.402465 Eh
Sum of electronic and zero-point Energies -1670.436570 Eh
Sum of electronic and thermal Energies -1670.404158 Eh
Sum of electronic and thermal Enthalpies -1670.403214 Eh
Sum of electronic and thermal Free Energies -1670.503459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7087 -5.4829 3.7660 7.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4497 -159.6789 -144.7210 -7.9110 -0.4612 -15.5962

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