GENERAL INFO

Title: NaFe-Dioxane_TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197650
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: -3941.37399400 Eh

Spin

S^2

S**2 before annihilation = 6.0106

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8197 2.7988 -3.5309 5.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.4296 -338.1019 -334.6195 -13.5401 2.4651 4.7998

JOB |

Energies

Energy Value Units
SCF Done: -3941.37399400 Eh
Zero-point correction 0.885401 Eh
Thermal correction to Energy 0.952070 Eh
Thermal correction to Enthalpy 0.953014 Eh
Thermal correction to Gibbs Free Energy 0.786655 Eh
Sum of electronic and zero-point Energies -3940.488593 Eh
Sum of electronic and thermal Energies -3940.421924 Eh
Sum of electronic and thermal Enthalpies -3940.420980 Eh
Sum of electronic and thermal Free Energies -3940.587339 Eh

Spin

S^2

S**2 before annihilation = 6.0106

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8197 2.7988 -3.5309 5.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.4296 -338.1019 -334.6195 -13.5401 2.4651 4.7998

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