GENERAL INFO

Title: substrate_OPMB_dcm
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/41078
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C33H54O5Si
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1956.45383577 Eh

Energy Value Units
HF -1956.4538358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8530 0.3694 0.9559 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.6840 -241.9047 -249.0939 12.7179 8.3837 -2.4317

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