GENERAL INFO

Title: D_(SP)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54298
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C55H64F6IO14PRh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -4646.49278859 Eh

Energy Value Units
HF -4646.4927886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5316 -10.9470 3.7455 12.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-445.8419 -598.0829 -473.7432 37.6501 -1.3897 45.9914

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