GENERAL INFO

Title: /FeTMP2_pathways/no-explicit-THF 2Fe-nonet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315305
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C30H36F10Fe2N2
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2519.05366993 Eh

Spin

S^2

S**2 before annihilation = 20.0631

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 0.1405 -2.3523 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4545 -254.8479 -278.7016 -6.9555 0.2657 -1.2992

JOB |

Energies

Energy Value Units
SCF Done: -2519.05366993 Eh
Zero-point correction 0.627504 Eh
Thermal correction to Energy 0.673028 Eh
Thermal correction to Enthalpy 0.673972 Eh
Thermal correction to Gibbs Free Energy 0.546982 Eh
Sum of electronic and zero-point Energies -2518.426166 Eh
Sum of electronic and thermal Energies -2518.380642 Eh
Sum of electronic and thermal Enthalpies -2518.379698 Eh
Sum of electronic and thermal Free Energies -2518.506688 Eh

Spin

S^2

S**2 before annihilation = 20.0631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 0.1405 -2.3523 2.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.4545 -254.8479 -278.7016 -6.9555 0.2656 -1.2992

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