GENERAL INFO

Title: Int1b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108238
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C48H46BrF15AuNP
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: 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: -3899.61956478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5048 37.5227 31.1989 50.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.7721 -116.6960 -151.5111 -95.1105 -78.4366 247.4441

JOB |

Energies

Energy Value Units
SCF Done: -3899.61956477 Eh
Zero-point correction 0.832000 Eh
Thermal correction to Energy 0.900500 Eh
Thermal correction to Enthalpy 0.901444 Eh
Thermal correction to Gibbs Free Energy 0.719583 Eh
Sum of electronic and zero-point Energies -3898.787565 Eh
Sum of electronic and thermal Energies -3898.719065 Eh
Sum of electronic and thermal Enthalpies -3898.718121 Eh
Sum of electronic and thermal Free Energies -3898.899982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5048 37.5227 31.1989 50.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.7721 -116.6960 -151.5110 -95.1104 -78.4366 247.4442

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