GENERAL INFO

Title: /FeTMP2_pathways/explicit-noncoordinating-THF I1Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315075
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H45F5FeN2O
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: -1901.01836664 Eh

Spin

S^2

S**2 before annihilation = 6.0125

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 2.2044 0.5852 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2816 -234.3314 -234.9224 0.5588 -4.7117 -1.5977

JOB |

Energies

Energy Value Units
SCF Done: -1901.01836664 Eh
Zero-point correction 0.704810 Eh
Thermal correction to Energy 0.746551 Eh
Thermal correction to Enthalpy 0.747496 Eh
Thermal correction to Gibbs Free Energy 0.627472 Eh
Sum of electronic and zero-point Energies -1900.313556 Eh
Sum of electronic and thermal Energies -1900.271815 Eh
Sum of electronic and thermal Enthalpies -1900.270871 Eh
Sum of electronic and thermal Free Energies -1900.390894 Eh

Spin

S^2

S**2 before annihilation = 6.0125

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 2.2044 0.5852 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.2816 -234.3314 -234.9224 0.5588 -4.7117 -1.5977

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