GENERAL INFO

Title: Int1d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108236
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: -3899.62234020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8118 28.2718 26.8930 39.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.7613 -225.2505 -184.9561 -2.3949 -11.0314 155.6738

JOB |

Energies

Energy Value Units
SCF Done: -3899.62234020 Eh
Zero-point correction 0.832919 Eh
Thermal correction to Energy 0.900981 Eh
Thermal correction to Enthalpy 0.901926 Eh
Thermal correction to Gibbs Free Energy 0.724504 Eh
Sum of electronic and zero-point Energies -3898.789421 Eh
Sum of electronic and thermal Energies -3898.721359 Eh
Sum of electronic and thermal Enthalpies -3898.720415 Eh
Sum of electronic and thermal Free Energies -3898.897836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8118 28.2718 26.8930 39.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.7615 -225.2513 -184.9559 -2.3951 -11.0313 155.6737

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