GENERAL INFO

Title: B11biso-goldful
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88252
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H22AuNP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1116.66325147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9628 5.6931 1.7719 6.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6793 -98.1341 -115.4685 7.2414 -2.4419 0.9183

JOB |

Energies

Energy Value Units
SCF Done: -1116.66325147 Eh
Zero-point correction 0.339110 Eh
Thermal correction to Energy 0.360182 Eh
Thermal correction to Enthalpy 0.361126 Eh
Thermal correction to Gibbs Free Energy 0.287239 Eh
Sum of electronic and zero-point Energies -1116.324142 Eh
Sum of electronic and thermal Energies -1116.303070 Eh
Sum of electronic and thermal Enthalpies -1116.302125 Eh
Sum of electronic and thermal Free Energies -1116.376013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9628 5.6931 1.7719 6.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6794 -98.1341 -115.4685 7.2414 -2.4419 0.9183

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