GENERAL INFO

Title: NaFe-Toluene_TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197655
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C31H63F5FeN3Si6Na
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: -3905.26608850 Eh

Spin

S^2

S**2 before annihilation = 6.0108

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0487 -6.8920 4.0898 8.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9324 -345.3986 -336.7388 20.2787 -10.3932 6.3168

JOB |

Energies

Energy Value Units
SCF Done: -3905.26608850 Eh
Zero-point correction 0.891353 Eh
Thermal correction to Energy 0.959157 Eh
Thermal correction to Enthalpy 0.960101 Eh
Thermal correction to Gibbs Free Energy 0.791877 Eh
Sum of electronic and zero-point Energies -3904.374736 Eh
Sum of electronic and thermal Energies -3904.306932 Eh
Sum of electronic and thermal Enthalpies -3904.305988 Eh
Sum of electronic and thermal Free Energies -3904.474211 Eh

Spin

S^2

S**2 before annihilation = 6.0108

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0487 -6.8920 4.0898 8.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.9324 -345.3987 -336.7388 20.2787 -10.3932 6.3168

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