GENERAL INFO

Title: Optimized_structure_of_(HF)2C60_(Anti_parallel)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248602
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: -2482.48119273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.0002 0.0006 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.2206 -343.7046 -343.1643 -0.0360 -0.1774 0.1129

Report data Creative Commons License
This HTML file Creative Commons License