GENERAL INFO

Title: W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C66H66ClAuNP
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: -3547.32085761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0736 1.4850 -1.5388 12.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8008 -368.2745 -473.8035 123.5796 197.9056 16.8645

JOB |

Energies

Energy Value Units
SCF Done: -3547.32085761 Eh
Zero-point correction 1.130274 Eh
Thermal correction to Energy 1.189356 Eh
Thermal correction to Enthalpy 1.190300 Eh
Thermal correction to Gibbs Free Energy 1.035312 Eh
Sum of electronic and zero-point Energies -3546.190584 Eh
Sum of electronic and thermal Energies -3546.131502 Eh
Sum of electronic and thermal Enthalpies -3546.130558 Eh
Sum of electronic and thermal Free Energies -3546.285545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0737 1.4850 -1.5389 12.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7999 -368.2754 -473.8060 123.5795 197.9054 16.8629

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