GENERAL INFO

Title: Int2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108242
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: -3899.64689412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 33.5168 30.7004 45.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.3521 -141.0604 -139.4903 17.1722 4.1871 224.1639

JOB |

Energies

Energy Value Units
SCF Done: -3899.64689412 Eh
Zero-point correction 0.834015 Eh
Thermal correction to Energy 0.900895 Eh
Thermal correction to Enthalpy 0.901839 Eh
Thermal correction to Gibbs Free Energy 0.726805 Eh
Sum of electronic and zero-point Energies -3898.812879 Eh
Sum of electronic and thermal Energies -3898.745999 Eh
Sum of electronic and thermal Enthalpies -3898.745055 Eh
Sum of electronic and thermal Free Energies -3898.920089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1219 33.5169 30.7004 45.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-411.3522 -141.0602 -139.4902 17.1721 4.1871 224.1640

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