GENERAL INFO

Title: c60znttp-donor-n-1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4051
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C56H44N4O10Zn
Calculation type: Single point Structure
Method(s): UCAM-B3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -4907.04892307 Eh

Energy Value Units
HF -4907.0489231 Eh

Spin

S^2

S**2 before annihilation = 0.8655

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 3.4029 2.5658 4.2628

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.9044 -311.4132 -357.9088 13.9111 -0.8064 2.3221

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