GENERAL INFO

Title: Z-F5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60517
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H26AuNO3PS
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: -1819.08867037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8776 -1.4774 -0.5863 2.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0685 -138.4783 -150.3698 -25.5927 -1.4815 4.4991

JOB |

Energies

Energy Value Units
SCF Done: -1819.08867037 Eh
Zero-point correction 0.410940 Eh
Thermal correction to Energy 0.438577 Eh
Thermal correction to Enthalpy 0.439521 Eh
Thermal correction to Gibbs Free Energy 0.351165 Eh
Sum of electronic and zero-point Energies -1818.677731 Eh
Sum of electronic and thermal Energies -1818.650094 Eh
Sum of electronic and thermal Enthalpies -1818.649149 Eh
Sum of electronic and thermal Free Energies -1818.737505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8776 -1.4774 -0.5863 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0686 -138.4783 -150.3698 -25.5928 -1.4815 4.4991

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