GENERAL INFO

Title: TS4synsiA_sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19968
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C45H45N3O5S
Calculation type: Single point Structure
Method(s): RB97D

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 CycloHexanone
Eps= 15.619000
Eps(inf)= 2.104530

JOB |

Energies

Energy Value Units
SCF Done: -2679.00444683 Eh

Energy Value Units
HF -2679.0044468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0922 -6.7931 -5.1727 8.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.1894 -327.5660 -335.5711 33.6481 -38.2553 -20.8973

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