GENERAL INFO

Title: TS(A1_P-A2_PP)
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3986
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C37H47BrN3O6RhS2
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -5534.76591317 Eh

Energy Value Units
HF -5534.7659132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5689 -7.9085 1.9509 9.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.1333 -351.4589 -331.5471 -29.0667 -12.1581 -34.9578

Report data Creative Commons License
This HTML file Creative Commons License