GENERAL INFO

Title: /FeTMP2_pathways/no-explicit-THF I2Fe-SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315084
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: -1668.63250277 Eh

Spin

S^2

S**2 before annihilation = 6.0119

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4023 -5.5831 -0.2506 7.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5050 -187.8103 -203.6530 0.3800 1.7258 6.3835

JOB |

Energies

Energy Value Units
SCF Done: -1668.63250277 Eh
Zero-point correction 0.588716 Eh
Thermal correction to Energy 0.623397 Eh
Thermal correction to Enthalpy 0.624341 Eh
Thermal correction to Gibbs Free Energy 0.520201 Eh
Sum of electronic and zero-point Energies -1668.043787 Eh
Sum of electronic and thermal Energies -1668.009106 Eh
Sum of electronic and thermal Enthalpies -1668.008162 Eh
Sum of electronic and thermal Free Energies -1668.112302 Eh

Spin

S^2

S**2 before annihilation = 6.0119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4023 -5.5831 -0.2506 7.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5050 -187.8103 -203.6530 0.3800 1.7258 6.3835

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