GENERAL INFO

Title: E8-goldful
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88162
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: -885.579636589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 -0.9577 3.2156 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7656 -41.8051 -84.5119 1.8216 -1.7406 -6.0418

JOB |

Energies

Energy Value Units
SCF Done: -885.579636589 Eh
Zero-point correction 0.257350 Eh
Thermal correction to Energy 0.273450 Eh
Thermal correction to Enthalpy 0.274394 Eh
Thermal correction to Gibbs Free Energy 0.211234 Eh
Sum of electronic and zero-point Energies -885.322287 Eh
Sum of electronic and thermal Energies -885.306186 Eh
Sum of electronic and thermal Enthalpies -885.305242 Eh
Sum of electronic and thermal Free Energies -885.368402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 -0.9577 3.2156 3.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7656 -41.8051 -84.5119 1.8216 -1.7406 -6.0418

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