GENERAL INFO

Title: TS2_(SP)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54297
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: -4646.47824824 Eh

Energy Value Units
HF -4646.4782482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9096 -14.2638 4.6690 15.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-497.0859 -533.5680 -485.2270 80.3339 -22.1864 58.5235

Report data Creative Commons License
This HTML file Creative Commons License