GENERAL INFO

Title: NaFe-Dioxane_TS8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197645
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: -3941.37354104 Eh

Spin

S^2

S**2 before annihilation = 6.0105

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5976 3.2378 3.1339 5.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8940 -335.6811 -335.7480 11.8983 1.3641 -3.4069

JOB |

Energies

Energy Value Units
SCF Done: -3941.37354104 Eh
Zero-point correction 0.889666 Eh
Thermal correction to Energy 0.956132 Eh
Thermal correction to Enthalpy 0.957076 Eh
Thermal correction to Gibbs Free Energy 0.791948 Eh
Sum of electronic and zero-point Energies -3940.483875 Eh
Sum of electronic and thermal Energies -3940.417409 Eh
Sum of electronic and thermal Enthalpies -3940.416465 Eh
Sum of electronic and thermal Free Energies -3940.581593 Eh

Spin

S^2

S**2 before annihilation = 6.0105

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5976 3.2378 3.1339 5.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.8940 -335.6811 -335.7480 11.8983 1.3641 -3.4069

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