GENERAL INFO

Title: /L1 S4_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254781
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C18H26FeN6O6
Calculation type: Single point Structure
Method(s): UBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

JOB |

Energies

Energy Value Units
SCF Done: -2733.40168337 Eh
Zero-point correction 0.441561 Eh
Thermal correction to Energy 0.473845 Eh
Thermal correction to Enthalpy 0.474789 Eh
Thermal correction to Gibbs Free Energy 0.377030 Eh
Sum of electronic and zero-point Energies -2732.960122 Eh
Sum of electronic and thermal Energies -2732.927839 Eh
Sum of electronic and thermal Enthalpies -2732.926895 Eh
Sum of electronic and thermal Free Energies -2733.024654 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8183 0.6368 -2.7840 2.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9451 -128.0750 -159.8509 6.6210 4.7246 19.8111

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