GENERAL INFO

Title: E6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88168
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H17AuNP
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: 0 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: -885.086348933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8430 0.7062 -7.6770 7.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1636 -100.0376 -72.2841 0.6877 0.3731 -1.4531

JOB |

Energies

Energy Value Units
SCF Done: -885.086348933 Eh
Zero-point correction 0.243157 Eh
Thermal correction to Energy 0.259212 Eh
Thermal correction to Enthalpy 0.260156 Eh
Thermal correction to Gibbs Free Energy 0.197430 Eh
Sum of electronic and zero-point Energies -884.843192 Eh
Sum of electronic and thermal Energies -884.827137 Eh
Sum of electronic and thermal Enthalpies -884.826193 Eh
Sum of electronic and thermal Free Energies -884.888919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8430 0.7062 -7.6770 7.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1636 -100.0376 -72.2841 0.6877 0.3731 -1.4531

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