GENERAL INFO

Title: nh3-ch3-aupme3-ch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67070
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H18AuNP
Calculation type: Geometry optimization TS
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
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -733.216527006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8193 5.5322 -5.9193 8.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9054 -65.1626 -55.8241 -1.2900 15.8288 -12.2128

JOB |

Energies

Energy Value Units
SCF Done: -733.216527006 Eh
Zero-point correction 0.223857 Eh
Thermal correction to Energy 0.240463 Eh
Thermal correction to Enthalpy 0.241408 Eh
Thermal correction to Gibbs Free Energy 0.178354 Eh
Sum of electronic and zero-point Energies -732.992670 Eh
Sum of electronic and thermal Energies -732.976064 Eh
Sum of electronic and thermal Enthalpies -732.975119 Eh
Sum of electronic and thermal Free Energies -733.038173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8193 5.5322 -5.9193 8.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9054 -65.1626 -55.8241 -1.2900 15.8288 -12.2128

Report data Creative Commons License
This HTML file Creative Commons License