GENERAL INFO

Title: NaFe-Dioxane_TS9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197644
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H63F5FeN3O2Si6Na
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3941.36037217 Eh

Spin

S^2

S**2 before annihilation = 6.0127

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5390 -3.7950 -0.2206 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.0678 -345.4985 -335.3902 -1.5259 1.1050 0.2811

JOB |

Energies

Energy Value Units
SCF Done: -3941.36037217 Eh
Zero-point correction 0.883660 Eh
Thermal correction to Energy 0.951778 Eh
Thermal correction to Enthalpy 0.952723 Eh
Thermal correction to Gibbs Free Energy 0.783187 Eh
Sum of electronic and zero-point Energies -3940.476712 Eh
Sum of electronic and thermal Energies -3940.408594 Eh
Sum of electronic and thermal Enthalpies -3940.407650 Eh
Sum of electronic and thermal Free Energies -3940.577185 Eh

Spin

S^2

S**2 before annihilation = 6.0127

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5390 -3.7950 -0.2206 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.0678 -345.4985 -335.3902 -1.5259 1.1050 0.2811

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