GENERAL INFO

Title: SP_TS_p_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319683
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H22N2O5Pd
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: -1274.97754837 Eh

Energy Value Units
HF -1274.9775484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3092 6.4025 -2.3588 10.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7663 -161.8387 -147.2949 -26.2783 2.0437 -7.0728

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