GENERAL INFO

Title: /DFT/Fe2_MOC_F/no_substituted HSLS_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322131
Program: Gaussian 09 ES64L-G09RevD.01
Author: Navarro, Laia
Formula: C66H48FFe2N18
Calculation type: Single point Structure
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 3 5

JOB |

Energies

Energy Value Units
SCF Done: -6157.75492943 Eh
Zero-point correction 1.034724 Eh
Thermal correction to Energy 1.103761 Eh
Thermal correction to Enthalpy 1.104705 Eh
Thermal correction to Gibbs Free Energy 0.929551 Eh
Sum of electronic and zero-point Energies -6156.720206 Eh
Sum of electronic and thermal Energies -6156.651168 Eh
Sum of electronic and thermal Enthalpies -6156.650224 Eh
Sum of electronic and thermal Free Energies -6156.825378 Eh

Spin

S^2

S**2 before annihilation = 6.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2332 -6.1006 0.0804 6.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.3108 102.1480 -332.5195 -0.2190 0.0044 -3.8842

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