GENERAL INFO

Title: U
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C43H49ClF3AuNP
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: -2960.10374333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9356 3.2300 4.8171 9.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1652 -271.2947 -83.8323 30.7408 148.4289 101.2075

JOB |

Energies

Energy Value Units
SCF Done: -2960.10374333 Eh
Zero-point correction 0.817821 Eh
Thermal correction to Energy 0.861718 Eh
Thermal correction to Enthalpy 0.862662 Eh
Thermal correction to Gibbs Free Energy 0.739101 Eh
Sum of electronic and zero-point Energies -2959.285922 Eh
Sum of electronic and thermal Energies -2959.242025 Eh
Sum of electronic and thermal Enthalpies -2959.241081 Eh
Sum of electronic and thermal Free Energies -2959.364642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9357 3.2300 4.8171 9.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1651 -271.2949 -83.8322 30.7409 148.4293 101.2075

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