GENERAL INFO

Title: NaFe-Dioxane_TS4-sodiation_intermediate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197642
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3941.38643030 Eh

Spin

S^2

S**2 before annihilation = 6.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8033 3.3564 -4.0022 5.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.4557 -333.4624 -330.5540 -22.2521 3.2189 7.1769

JOB |

Energies

Energy Value Units
SCF Done: -3941.38643030 Eh
Zero-point correction 0.890301 Eh
Thermal correction to Energy 0.958224 Eh
Thermal correction to Enthalpy 0.959168 Eh
Thermal correction to Gibbs Free Energy 0.788090 Eh
Sum of electronic and zero-point Energies -3940.496129 Eh
Sum of electronic and thermal Energies -3940.428207 Eh
Sum of electronic and thermal Enthalpies -3940.427263 Eh
Sum of electronic and thermal Free Energies -3940.598340 Eh

Spin

S^2

S**2 before annihilation = 6.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8033 3.3564 -4.0022 5.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-373.4557 -333.4624 -330.5540 -22.2521 3.2189 7.1769

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