GENERAL INFO

Title: SP_TS_m_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319669
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H21FN2O4Pd
Calculation type: Single point Structure
Method(s): RM06L

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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1298.99089151 Eh

Energy Value Units
HF -1298.9908915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4009 2.1365 0.3498 9.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9169 -173.1388 -153.6020 -20.6747 -3.3975 3.6471

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