GENERAL INFO

Title: Int2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108240
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: -3899.64758740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4682 33.8267 30.5286 45.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.9266 -168.4650 -166.4091 -55.0566 -36.4054 213.5429

JOB |

Energies

Energy Value Units
SCF Done: -3899.64758740 Eh
Zero-point correction 0.833651 Eh
Thermal correction to Energy 0.900791 Eh
Thermal correction to Enthalpy 0.901735 Eh
Thermal correction to Gibbs Free Energy 0.722910 Eh
Sum of electronic and zero-point Energies -3898.813936 Eh
Sum of electronic and thermal Energies -3898.746796 Eh
Sum of electronic and thermal Enthalpies -3898.745852 Eh
Sum of electronic and thermal Free Energies -3898.924677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4682 33.8267 30.5286 45.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.9265 -168.4648 -166.4092 -55.0566 -36.4053 213.5430

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