GENERAL INFO

Title: Fe-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197671
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C18H37F5FeN2Si4
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: -2598.15008518 Eh

Spin

S^2

S**2 before annihilation = 6.0091

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2545 3.8579 -0.2082 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0668 -216.0393 -214.8182 6.0654 -3.0117 -6.6747

JOB |

Energies

Energy Value Units
SCF Done: -2598.15008518 Eh
Zero-point correction 0.520912 Eh
Thermal correction to Energy 0.565318 Eh
Thermal correction to Enthalpy 0.566262 Eh
Thermal correction to Gibbs Free Energy 0.442314 Eh
Sum of electronic and zero-point Energies -2597.629174 Eh
Sum of electronic and thermal Energies -2597.584767 Eh
Sum of electronic and thermal Enthalpies -2597.583823 Eh
Sum of electronic and thermal Free Energies -2597.707771 Eh

Spin

S^2

S**2 before annihilation = 6.0091

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2545 3.8579 -0.2082 6.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0668 -216.0393 -214.8182 6.0654 -3.0117 -6.6747

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