GENERAL INFO

Title: HE_DIPEA_radical_m062x
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100683
Program: Gaussian 16 ES64L-G16RevA.03
Author: Li, Yingzi
Formula: C21H38N2O4
Calculation type: Single point Structure
Method(s): UM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -1233.29253777 Eh

Energy Value Units
HF -1233.2925378 Eh

Spin

S^2

S**2 before annihilation = 0.7752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4262 -0.0766 1.0131 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0583 -155.0697 -158.3774 -1.2827 5.4876 1.3894

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