GENERAL INFO

Title: Y
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59810
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: -4202.30555541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 -9.8556 3.5422 10.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.5794 -481.3845 -284.5962 -63.1389 -9.2283 -114.5962

JOB |

Energies

Energy Value Units
SCF Done: -4202.30555541 Eh
Zero-point correction 0.909299 Eh
Thermal correction to Energy 0.969455 Eh
Thermal correction to Enthalpy 0.970399 Eh
Thermal correction to Gibbs Free Energy 0.807778 Eh
Sum of electronic and zero-point Energies -4201.396257 Eh
Sum of electronic and thermal Energies -4201.336101 Eh
Sum of electronic and thermal Enthalpies -4201.335157 Eh
Sum of electronic and thermal Free Energies -4201.497777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7854 -9.8556 3.5422 10.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-436.5795 -481.3840 -284.5960 -63.1388 -9.2285 -114.5958

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