GENERAL INFO

Title: E9
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88159
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H18AuNP
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: -885.585519287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8651 -2.7160 4.9013 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7580 -45.4792 -81.4910 -1.6079 0.9239 -6.9757

JOB |

Energies

Energy Value Units
SCF Done: -885.585519287 Eh
Zero-point correction 0.257434 Eh
Thermal correction to Energy 0.273706 Eh
Thermal correction to Enthalpy 0.274651 Eh
Thermal correction to Gibbs Free Energy 0.211646 Eh
Sum of electronic and zero-point Energies -885.328086 Eh
Sum of electronic and thermal Energies -885.311813 Eh
Sum of electronic and thermal Enthalpies -885.310869 Eh
Sum of electronic and thermal Free Energies -885.373873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8651 -2.7160 4.9013 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7580 -45.4792 -81.4910 -1.6079 0.9239 -6.9757

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