GENERAL INFO

Title: NaFe-Dioxane_TS7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197646
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: -3941.36809012 Eh

Spin

S^2

S**2 before annihilation = 6.0109

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5486 -5.5297 4.0403 7.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.8866 -341.0939 -328.3776 16.1972 -8.6975 7.0609

JOB |

Energies

Energy Value Units
SCF Done: -3941.36809012 Eh
Zero-point correction 0.885288 Eh
Thermal correction to Energy 0.952721 Eh
Thermal correction to Enthalpy 0.953666 Eh
Thermal correction to Gibbs Free Energy 0.785204 Eh
Sum of electronic and zero-point Energies -3940.482802 Eh
Sum of electronic and thermal Energies -3940.415369 Eh
Sum of electronic and thermal Enthalpies -3940.414424 Eh
Sum of electronic and thermal Free Energies -3940.582886 Eh

Spin

S^2

S**2 before annihilation = 6.0109

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5486 -5.5297 4.0403 7.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.8867 -341.0939 -328.3776 16.1972 -8.6975 7.0609

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