GENERAL INFO

Title: /FeTMP2_pathways/no-explicit-THF TS1Fe-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315085
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H37F5FeN2
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: -1668.58755865 Eh

Spin

S^2

S**2 before annihilation = 6.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1464 3.9306 0.2042 6.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6066 -204.9569 -196.1346 8.9480 -2.1234 -4.3760

JOB |

Energies

Energy Value Units
SCF Done: -1668.58755865 Eh
Zero-point correction 0.582157 Eh
Thermal correction to Energy 0.616407 Eh
Thermal correction to Enthalpy 0.617351 Eh
Thermal correction to Gibbs Free Energy 0.516832 Eh
Sum of electronic and zero-point Energies -1668.005402 Eh
Sum of electronic and thermal Energies -1667.971152 Eh
Sum of electronic and thermal Enthalpies -1667.970207 Eh
Sum of electronic and thermal Free Energies -1668.070726 Eh

Spin

S^2

S**2 before annihilation = 6.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1464 3.9306 0.2042 6.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6066 -204.9569 -196.1346 8.9480 -2.1234 -4.3760

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