GENERAL INFO

Title: /cluster_B/protonated PROT-TS1_irc_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451294
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C7H19MgO19P3
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2932.50918035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3615 1.3505 13.9549 14.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.1200 -278.2717 -353.8475 -7.0372 46.1059 26.5505

Report data Creative Commons License
This HTML file Creative Commons License