GENERAL INFO

Title: auph3-H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H5AuP
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -479.956332586 Eh
Zero-point correction 0.039849 Eh
Thermal correction to Energy 0.044758 Eh
Thermal correction to Enthalpy 0.045702 Eh
Thermal correction to Gibbs Free Energy 0.011227 Eh
Sum of electronic and zero-point Energies -479.916484 Eh
Sum of electronic and thermal Energies -479.911574 Eh
Sum of electronic and thermal Enthalpies -479.910630 Eh
Sum of electronic and thermal Free Energies -479.945105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3413 -0.0476 -0.0075 8.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.1894 -35.4560 -35.4548 0.2046 -0.0337 0.0004

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