GENERAL INFO

Title: A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C52H50ClF12AuNP
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - 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: -4202.29032570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0917 -8.4027 3.1818 8.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.7107 -548.8507 -356.7496 22.4237 -26.9100 -61.6059

JOB |

Energies

Energy Value Units
SCF Done: -4202.29032570 Eh
Zero-point correction 0.909896 Eh
Thermal correction to Energy 0.969899 Eh
Thermal correction to Enthalpy 0.970843 Eh
Thermal correction to Gibbs Free Energy 0.808754 Eh
Sum of electronic and zero-point Energies -4201.380430 Eh
Sum of electronic and thermal Energies -4201.320427 Eh
Sum of electronic and thermal Enthalpies -4201.319483 Eh
Sum of electronic and thermal Free Energies -4201.481572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0917 -8.4027 3.1818 8.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.7107 -548.8507 -356.7498 22.4238 -26.9099 -61.6059

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