GENERAL INFO

Title: NaFe-Dioxane_TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197648
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: -3941.36897050 Eh

Spin

S^2

S**2 before annihilation = 6.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2136 -6.7247 2.6314 7.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.1508 -339.5166 -333.1543 17.8240 -2.8988 4.0345

JOB |

Energies

Energy Value Units
SCF Done: -3941.36897050 Eh
Zero-point correction 0.884058 Eh
Thermal correction to Energy 0.951705 Eh
Thermal correction to Enthalpy 0.952649 Eh
Thermal correction to Gibbs Free Energy 0.783871 Eh
Sum of electronic and zero-point Energies -3940.484912 Eh
Sum of electronic and thermal Energies -3940.417265 Eh
Sum of electronic and thermal Enthalpies -3940.416321 Eh
Sum of electronic and thermal Free Energies -3940.585100 Eh

Spin

S^2

S**2 before annihilation = 6.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2136 -6.7247 2.6314 7.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.1508 -339.5166 -333.1543 17.8240 -2.8988 4.0345

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