GENERAL INFO

Title: /Water/TS_water ch3nhcho-och2ch3-ts_6311+Gd-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33459
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H10NO2
Calculation type: Single point Structure
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -363.823799772

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1594 3.7486 -8.9593 9.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9265 -55.5653 -60.2100 10.7571 7.1577 -0.2375

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