GENERAL INFO

Title: Behavior_of_HF_and_(HF)_2_inside_a_fullerene_cage__A_benchmarkin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248603
Program: Gaussian 16 EM64L-G16RevB.01
Author: Poddar, Arpita
Formula: C60H2F2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2482.48245623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9095 -0.0136 -0.4659 1.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.2828 -342.6668 -342.0014 -0.0120 -0.8309 0.0545

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