GENERAL INFO

Title: NaFe-1TMP-Toluene_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197621
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C35H70FeN3Si4Na
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: -2983.73767929 Eh

Spin

S^2

S**2 before annihilation = 6.0114

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6071 3.1686 -2.6438 5.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.8827 -313.1333 -307.8059 -3.0723 6.3200 0.3368

JOB |

Energies

Energy Value Units
SCF Done: -2983.73767929 Eh
Zero-point correction 0.990698 Eh
Thermal correction to Energy 1.050788 Eh
Thermal correction to Enthalpy 1.051732 Eh
Thermal correction to Gibbs Free Energy 0.898552 Eh
Sum of electronic and zero-point Energies -2982.746981 Eh
Sum of electronic and thermal Energies -2982.686892 Eh
Sum of electronic and thermal Enthalpies -2982.685947 Eh
Sum of electronic and thermal Free Energies -2982.839128 Eh

Spin

S^2

S**2 before annihilation = 6.0114

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6071 3.1686 -2.6438 5.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.8827 -313.1333 -307.8059 -3.0723 6.3200 0.3368

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