GENERAL INFO

Title: TS2_m06sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19906
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C52H53N3O8S
Calculation type: Single point Structure
Method(s): RM062X

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: -3176.72939359 Eh

Energy Value Units
HF -3176.7293936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8866 -2.1193 2.8793 8.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0173 -371.5544 -388.6742 0.4064 19.3861 29.1496

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