GENERAL INFO

Title: SP_TS_p_Br
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319674
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C17H21BrN2O4Pd
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: -3773.18903136 Eh

Energy Value Units
HF -3773.1890314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2420 -6.6033 -1.5962 11.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3309 -184.6820 -161.1065 5.8511 17.3026 3.1096

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