GENERAL INFO

Title: ts-nh3-ch3-ptmincomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67065
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H24NP2Pt
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: -1138.13573371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0512 8.9963 -5.2035 12.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1758 -51.9320 -76.7356 -11.9263 16.8280 -8.4238

JOB |

Energies

Energy Value Units
SCF Done: -1138.13573371 Eh
Zero-point correction 0.304515 Eh
Thermal correction to Energy 0.326002 Eh
Thermal correction to Enthalpy 0.326947 Eh
Thermal correction to Gibbs Free Energy 0.253212 Eh
Sum of electronic and zero-point Energies -1137.831219 Eh
Sum of electronic and thermal Energies -1137.809731 Eh
Sum of electronic and thermal Enthalpies -1137.808787 Eh
Sum of electronic and thermal Free Energies -1137.882521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0512 8.9963 -5.2035 12.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1758 -51.9320 -76.7356 -11.9263 16.8280 -8.4238

Report data Creative Commons License
This HTML file Creative Commons License