GENERAL INFO

Title: /2F-CHD/crossed/TS/antiferro FeIIIOH_2F-CHD_NC_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5975
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H38F2FeN5O
Calculation type: Geometry optimization TS
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -2634.28822342 Eh

Spin

S^2

S**2 before annihilation = 6.4163

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0530 -0.6307 -2.0048 8.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7210 -153.9294 -158.0367 -15.0542 12.6607 6.3107

Report data Creative Commons License
This HTML file Creative Commons License