GENERAL INFO

Title: NaFe-Toluene_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197658
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: -3905.28065811 Eh

Spin

S^2

S**2 before annihilation = 6.0115

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 -6.9533 3.2738 8.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.2960 -342.0277 -335.0653 -23.8704 5.8657 3.5802

JOB |

Energies

Energy Value Units
SCF Done: -3905.28065811 Eh
Zero-point correction 0.889841 Eh
Thermal correction to Energy 0.958396 Eh
Thermal correction to Enthalpy 0.959340 Eh
Thermal correction to Gibbs Free Energy 0.790135 Eh
Sum of electronic and zero-point Energies -3904.390817 Eh
Sum of electronic and thermal Energies -3904.322262 Eh
Sum of electronic and thermal Enthalpies -3904.321318 Eh
Sum of electronic and thermal Free Energies -3904.490523 Eh

Spin

S^2

S**2 before annihilation = 6.0115

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 -6.9533 3.2738 8.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.2960 -342.0277 -335.0653 -23.8704 5.8657 3.5802

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