GENERAL INFO

Title: /FeTMP2_pathways/no-explicit-THF I1Fe-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315086
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C24H37F5FeN2
Calculation type: Geometry optimization Minimum
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: -1668.61257345 Eh

Spin

S^2

S**2 before annihilation = 6.0126

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 -0.1059 -0.0954 1.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2651 -199.2782 -205.9030 -2.6795 1.3213 -4.4368

JOB |

Energies

Energy Value Units
SCF Done: -1668.61257345 Eh
Zero-point correction 0.585776 Eh
Thermal correction to Energy 0.620748 Eh
Thermal correction to Enthalpy 0.621693 Eh
Thermal correction to Gibbs Free Energy 0.518122 Eh
Sum of electronic and zero-point Energies -1668.026798 Eh
Sum of electronic and thermal Energies -1667.991825 Eh
Sum of electronic and thermal Enthalpies -1667.990881 Eh
Sum of electronic and thermal Free Energies -1668.094451 Eh

Spin

S^2

S**2 before annihilation = 6.0126

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 -0.1059 -0.0954 1.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2651 -199.2782 -205.9030 -2.6795 1.3213 -4.4368

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