GENERAL INFO

Title: //gas_molsimps Fe_3a1_5_//gas_molsimps/Fe_3a1_5_ OH//gas_molsimps/Fe_3a1_5_/OH LS//gas_molsimps/Fe_3a1_5_/OH/LS forw Fe_3a1_5_OH_LS-f_3e-1gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195717
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C29H24FeN5O
Calculation type: Single point Structure
Method(s): UTPSSh

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1591.70893531 Eh

Energy Value Units
HF -1591.7089353 Eh

Spin

S^2

S**2 before annihilation = 0.7872

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0201 0.7681 3.2298 6.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7456 -115.6246 -147.7471 -10.8320 -1.3650 0.5768

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