GENERAL INFO

Title: TS2_A_(SP)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54303
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C55H64IO14Rh2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3(BJ)

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

JOB |

Energies

Energy Value Units
SCF Done: -3705.40330954 Eh

Energy Value Units
HF -3705.4033095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7995 -2.6168 8.6924 13.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.4257 -407.9568 -408.7994 -17.9569 -4.3097 -31.3704

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