GENERAL INFO

Title: SP_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319765
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C21H22N2O2Pd
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: -1201.58845567 Eh

Energy Value Units
HF -1201.5884557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1236 0.2651 2.3343 11.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4958 -143.0331 -164.6182 -40.5129 5.3374 2.7548

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