GENERAL INFO

Title: /Figure2 migratory dominates ipr_product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/503362
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C18H24O8Rh2
Calculation type: Geometry optimization Minimum
Method(s): - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1521.09265119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5758 2.4952 -0.8618 3.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6596 -176.5325 -176.0287 13.1261 -10.4169 8.7267

JOB |

Energies

Energy Value Units
SCF Done: -1521.09265119 Eh


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