GENERAL INFO

Title: /C_S RETS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329865
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C35H60NiP2S
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3959.89613651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1379 -1.0338 1.4918 5.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.4479 -295.0527 -260.2826 -75.8167 -23.1822 19.1359

JOB |

Energies

Energy Value Units
SCF Done: -3959.89613651 Eh
Zero-point correction 0.889588 Eh
Thermal correction to Energy 0.932450 Eh
Thermal correction to Enthalpy 0.933394 Eh
Thermal correction to Gibbs Free Energy 0.812720 Eh
Sum of electronic and zero-point Energies -3959.006548 Eh
Sum of electronic and thermal Energies -3958.963687 Eh
Sum of electronic and thermal Enthalpies -3958.962742 Eh
Sum of electronic and thermal Free Energies -3959.083417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1379 -1.0338 1.4918 5.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.4479 -295.0525 -260.2825 -75.8167 -23.1822 19.1359

Report data Creative Commons License
This HTML file Creative Commons License