GENERAL INFO

Title: /cluster_A/protonated PROT-TS1_irc_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451285
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: -2932.51548848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3904 -5.0823 -15.0487 17.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.7678 -343.8525 -349.2303 33.4898 -18.6150 45.6692

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