GENERAL INFO

Title: Self-folding_cavitand
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3657
Program: Gaussian 16 ES64L-G16RevA.03
Author: lopez, ricard
Formula: C84H88N8O16
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4895.67205641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 0.0356 -9.1989 9.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.7801 -614.8826 -542.7824 -0.0224 0.9494 -0.0795

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