GENERAL INFO

Title: Int2_SM10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88140
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H24AuNP
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: -1232.16294343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6526 -2.5524 3.8801 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4456 -123.9978 -67.3869 -2.2614 9.6221 -13.6214

JOB |

Energies

Energy Value Units
SCF Done: -1232.16294343 Eh
Zero-point correction 0.380478 Eh
Thermal correction to Energy 0.403678 Eh
Thermal correction to Enthalpy 0.404622 Eh
Thermal correction to Gibbs Free Energy 0.324821 Eh
Sum of electronic and zero-point Energies -1231.782465 Eh
Sum of electronic and thermal Energies -1231.759265 Eh
Sum of electronic and thermal Enthalpies -1231.758321 Eh
Sum of electronic and thermal Free Energies -1231.838122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6526 -2.5524 3.8801 4.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4456 -123.9978 -67.3868 -2.2614 9.6220 -13.6214

Report data Creative Commons License
This HTML file Creative Commons License