GENERAL INFO

Title: /L1 S4_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254782
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C18H26FeN6O6
Calculation type: Geometry optimization Minimum
Method(s): UBLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 6

JOB |

Energies

Energy Value Units
SCF Done: -2733.39311846 Eh

Spin

S^2

S**2 before annihilation = 8.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1768 0.3501 -1.8864 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4504 -125.3690 -162.3919 1.4803 1.8198 20.6743

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