GENERAL INFO

Title: Int2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108241
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: -3899.65123670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5365 37.0485 33.2982 49.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.5790 -125.6457 -137.9643 -36.6785 -35.6572 261.0339

JOB |

Energies

Energy Value Units
SCF Done: -3899.65123670 Eh
Zero-point correction 0.833798 Eh
Thermal correction to Energy 0.900939 Eh
Thermal correction to Enthalpy 0.901883 Eh
Thermal correction to Gibbs Free Energy 0.722048 Eh
Sum of electronic and zero-point Energies -3898.817438 Eh
Sum of electronic and thermal Energies -3898.750298 Eh
Sum of electronic and thermal Enthalpies -3898.749353 Eh
Sum of electronic and thermal Free Energies -3898.929189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5365 37.0485 33.2982 49.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-376.5789 -125.6463 -137.9645 -36.6785 -35.6571 261.0337

Report data Creative Commons License
This HTML file Creative Commons License