GENERAL INFO

Title: C_(SP)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54295
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C44H52F6IO12PRh2
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: -4069.35336813 Eh

Energy Value Units
HF -4069.3533681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6694 15.2569 1.7703 18.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.1340 -373.6180 -440.8482 -60.1401 -29.0618 -18.4368

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