GENERAL INFO

Title: cat4_TS4antireB_sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/20004
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C42H40N4O7S
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: -2766.77528814 Eh

Energy Value Units
HF -2766.7752881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1249 4.6506 3.4843 7.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.1309 -331.0429 -337.8073 18.6222 4.7370 24.7458

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