GENERAL INFO

Title: cat8_TS4synsiB_sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19979
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C38H39N3O4
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: -1935.54650452 Eh

Energy Value Units
HF -1935.5465045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5026 7.3653 2.6336 8.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2619 -259.1048 -251.9499 -22.8270 11.1453 17.9934

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