GENERAL INFO

Title: NaFe-Dioxane_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197652
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H63F5FeN3O2Si6Na
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3941.37975262 Eh

Spin

S^2

S**2 before annihilation = 6.0116

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1666 5.0209 2.7917 5.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.3001 -343.2348 -329.0627 -15.3124 -2.7286 -1.8027

JOB |

Energies

Energy Value Units
SCF Done: -3941.37975262 Eh
Zero-point correction 0.884061 Eh
Thermal correction to Energy 0.951970 Eh
Thermal correction to Enthalpy 0.952914 Eh
Thermal correction to Gibbs Free Energy 0.782691 Eh
Sum of electronic and zero-point Energies -3940.495691 Eh
Sum of electronic and thermal Energies -3940.427783 Eh
Sum of electronic and thermal Enthalpies -3940.426838 Eh
Sum of electronic and thermal Free Energies -3940.597062 Eh

Spin

S^2

S**2 before annihilation = 6.0116

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1666 5.0209 2.7917 5.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.3001 -343.2348 -329.0627 -15.3124 -2.7286 -1.8027

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