GENERAL INFO

Title: //gas_molsimps Fe_3a1_28//gas_molsimps/Fe_3a1_28 OH//gas_molsimps/Fe_3a1_28/OH HS//gas_molsimps/Fe_3a1_28/OH/HS back Fe_3a1_28_OH_HSb-b_3e-1gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195723
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C25H18FeN3O5
Calculation type: Single point Structure
Method(s): UTPSSh

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1627.53126679 Eh

Energy Value Units
HF -1627.5312668 Eh

Spin

S^2

S**2 before annihilation = 8.7589

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1228 -0.6890 2.6913 2.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4371 -181.1447 -237.7778 -2.3235 5.8375 19.0696

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