GENERAL INFO

Title: Int1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108237
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C48H46BrF15AuNP
Calculation type: Geometry optimization Minimum
Method(s): BP86 - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -3899.62596595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6145 36.7059 32.8066 50.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.8364 -125.7188 -130.4302 -97.1667 -84.3902 253.2842

JOB |

Energies

Energy Value Units
SCF Done: -3899.62596595 Eh
Zero-point correction 0.833660 Eh
Thermal correction to Energy 0.901541 Eh
Thermal correction to Enthalpy 0.902485 Eh
Thermal correction to Gibbs Free Energy 0.724673 Eh
Sum of electronic and zero-point Energies -3898.792306 Eh
Sum of electronic and thermal Energies -3898.724425 Eh
Sum of electronic and thermal Enthalpies -3898.723481 Eh
Sum of electronic and thermal Free Energies -3898.901293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6146 36.7059 32.8066 50.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.8360 -125.7191 -130.4301 -97.1668 -84.3903 253.2839

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