GENERAL INFO

Title: B8biso-goldful
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88225
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: -1116.64083658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 5.6516 2.5632 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7866 -69.2729 -109.9708 3.5498 0.4131 -12.9475

JOB |

Energies

Energy Value Units
SCF Done: -1116.64083658 Eh
Zero-point correction 0.338788 Eh
Thermal correction to Energy 0.359463 Eh
Thermal correction to Enthalpy 0.360407 Eh
Thermal correction to Gibbs Free Energy 0.286648 Eh
Sum of electronic and zero-point Energies -1116.302048 Eh
Sum of electronic and thermal Energies -1116.281374 Eh
Sum of electronic and thermal Enthalpies -1116.280430 Eh
Sum of electronic and thermal Free Energies -1116.354189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0346 5.6516 2.5632 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7866 -69.2728 -109.9708 3.5499 0.4131 -12.9475

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