GENERAL INFO

Title: NaFe-Dioxane_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197651
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: -3941.37542865 Eh

Spin

S^2

S**2 before annihilation = 6.0105

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7075 3.0466 -1.4646 13.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.6549 -339.6485 -341.3828 -24.5165 6.6653 -1.7726

JOB |

Energies

Energy Value Units
SCF Done: -3941.37542865 Eh
Zero-point correction 0.885522 Eh
Thermal correction to Energy 0.952690 Eh
Thermal correction to Enthalpy 0.953634 Eh
Thermal correction to Gibbs Free Energy 0.786462 Eh
Sum of electronic and zero-point Energies -3940.489907 Eh
Sum of electronic and thermal Energies -3940.422738 Eh
Sum of electronic and thermal Enthalpies -3940.421794 Eh
Sum of electronic and thermal Free Energies -3940.588967 Eh

Spin

S^2

S**2 before annihilation = 6.0105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7075 3.0466 -1.4646 13.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-347.6549 -339.6485 -341.3828 -24.5165 6.6653 -1.7726

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