GENERAL INFO

Title: /Benchmarking_for_Open_System Fc_tpss_II
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251391
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: C10H10Fe
Calculation type: Single point Structure
Method(s): RTPSSTPSS - 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1651.16928584 Eh

Energy Value Units
HF -1651.1692858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0001 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8319 -65.8169 -65.8159 -0.0021 0.0042 0.0015

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