GENERAL INFO

Title: SP_TS_m_Me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319670
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H24N2O4Pd
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: -1239.05021177 Eh

Energy Value Units
HF -1239.0502118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7931 4.9214 -0.7070 10.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0888 -167.1372 -152.9648 -22.4662 -1.4914 -4.2646

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