GENERAL INFO

Title: TBD_assisted_deprotonation_and_CN_cleavage
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C20H26N4O
Calculation type: Geometry optimization TS
Method(s): RM06

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1071.29653383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1222 -3.1646 2.5204 14.6903

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6625 -155.8851 -147.9170 6.9328 -1.5526 0.5962

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