GENERAL INFO

Title: /TBHP/proton-shuttle-intra Cp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314217
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mu, Manting
Formula: C24H25N2O3Pd
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1392.26389789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6191 7.3151 0.4140 7.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9985 -149.7315 -172.9591 7.4529 12.7881 5.9009

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