GENERAL INFO

Title: Z-D1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60603
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H25AuO4P
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: -1364.56748119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0092 -7.9071 0.8661 8.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5493 -62.7170 -147.0688 -0.2805 -2.2200 8.2747

JOB |

Energies

Energy Value Units
SCF Done: -1364.56748119 Eh
Zero-point correction 0.379144 Eh
Thermal correction to Energy 0.407490 Eh
Thermal correction to Enthalpy 0.408434 Eh
Thermal correction to Gibbs Free Energy 0.318134 Eh
Sum of electronic and zero-point Energies -1364.188337 Eh
Sum of electronic and thermal Energies -1364.159992 Eh
Sum of electronic and thermal Enthalpies -1364.159047 Eh
Sum of electronic and thermal Free Energies -1364.249347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0092 -7.9071 0.8661 8.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5493 -62.7170 -147.0688 -0.2805 -2.2200 8.2747

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