GENERAL INFO

Title: Int2d
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108243
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: -3899.64761947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 32.4107 30.6008 44.5743

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.3072 -157.9423 -142.5001 10.4365 -2.1657 214.4789

JOB |

Energies

Energy Value Units
SCF Done: -3899.64761947 Eh
Zero-point correction 0.834567 Eh
Thermal correction to Energy 0.901240 Eh
Thermal correction to Enthalpy 0.902184 Eh
Thermal correction to Gibbs Free Energy 0.728936 Eh
Sum of electronic and zero-point Energies -3898.813052 Eh
Sum of electronic and thermal Energies -3898.746379 Eh
Sum of electronic and thermal Enthalpies -3898.745435 Eh
Sum of electronic and thermal Free Energies -3898.918684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 32.4107 30.6008 44.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.3073 -157.9426 -142.5002 10.4364 -2.1660 214.4787

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