GENERAL INFO

Title: J
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C52H48ClF14AuNP
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: -4400.76234066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6744 -8.5084 4.2365 9.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.5332 -577.3839 -344.9500 -37.8525 12.0982 -6.4456

JOB |

Energies

Energy Value Units
SCF Done: -4400.76234066 Eh
Zero-point correction 0.892792 Eh
Thermal correction to Energy 0.954959 Eh
Thermal correction to Enthalpy 0.955904 Eh
Thermal correction to Gibbs Free Energy 0.789542 Eh
Sum of electronic and zero-point Energies -4399.869549 Eh
Sum of electronic and thermal Energies -4399.807381 Eh
Sum of electronic and thermal Enthalpies -4399.806437 Eh
Sum of electronic and thermal Free Energies -4399.972798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6744 -8.5085 4.2366 9.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.5330 -577.3852 -344.9492 -37.8523 12.0987 -6.4459

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