GENERAL INFO

Title: ch3hcooo-ch3-aupme3-ch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67003
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H16AuO3P
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -941.151375530 Eh
Zero-point correction 0.211636 Eh
Thermal correction to Energy 0.228658 Eh
Thermal correction to Enthalpy 0.229602 Eh
Thermal correction to Gibbs Free Energy 0.164971 Eh
Sum of electronic and zero-point Energies -940.939739 Eh
Sum of electronic and thermal Energies -940.922718 Eh
Sum of electronic and thermal Enthalpies -940.921774 Eh
Sum of electronic and thermal Free Energies -940.986405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3227 -2.4666 10.2965 14.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6069 -99.6083 -149.8170 15.2670 -8.4800 15.8851

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