GENERAL INFO

Title: A-TSInt5a-6a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Escofet, Imma
Formula: C67H58F15AuN2O3PS
Calculation type: Geometry optimization TS
Method(s): RBP86 - Grimme-D3
Temperature 294.150 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -5296.37431093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6862 34.8760 24.1959 42.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.9542 -244.4737 -336.5131 -76.6314 -26.7813 152.4466

JOB |

Energies

Energy Value Units
SCF Done: -5296.37431093 Eh
Zero-point correction 1.095746 Eh
Thermal correction to Energy 1.178196 Eh
Thermal correction to Enthalpy 1.179127 Eh
Thermal correction to Gibbs Free Energy 0.977903 Eh
Sum of electronic and zero-point Energies -5295.278565 Eh
Sum of electronic and thermal Energies -5295.196115 Eh
Sum of electronic and thermal Enthalpies -5295.195184 Eh
Sum of electronic and thermal Free Energies -5295.396408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6861 34.8760 24.1959 42.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.9543 -244.4738 -336.5134 -76.6312 -26.7812 152.4464

Report data Creative Commons License
This HTML file Creative Commons License