GENERAL INFO

Title: NaFe-Dioxane_TS10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197643
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: -3941.34631050 Eh

Spin

S^2

S**2 before annihilation = 6.0116

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5832 2.4521 -1.8851 11.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8009 -350.0546 -338.4149 17.4637 -18.9031 -9.5922

JOB |

Energies

Energy Value Units
SCF Done: -3941.34631050 Eh
Zero-point correction 0.883562 Eh
Thermal correction to Energy 0.951662 Eh
Thermal correction to Enthalpy 0.952606 Eh
Thermal correction to Gibbs Free Energy 0.782797 Eh
Sum of electronic and zero-point Energies -3940.462749 Eh
Sum of electronic and thermal Energies -3940.394649 Eh
Sum of electronic and thermal Enthalpies -3940.393705 Eh
Sum of electronic and thermal Free Energies -3940.563514 Eh

Spin

S^2

S**2 before annihilation = 6.0116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5832 2.4521 -1.8851 11.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8009 -350.0546 -338.4150 17.4637 -18.9031 -9.5922

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