GENERAL INFO

Title: /FeTMP2_pathways/explicit-noncoordinating-THF 4Fe-THF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315076
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C38H52F10Fe2N2O2
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2983.92045655 Eh

Spin

S^2

S**2 before annihilation = 3.8778

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3026 0.0414 -2.8337 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.6036 -335.6743 -339.3479 -17.2537 11.7493 -5.3893

JOB |

Energies

Energy Value Units
SCF Done: -2983.92045655 Eh
Zero-point correction 0.869537 Eh
Thermal correction to Energy 0.927478 Eh
Thermal correction to Enthalpy 0.928423 Eh
Thermal correction to Gibbs Free Energy 0.775997 Eh
Sum of electronic and zero-point Energies -2983.050919 Eh
Sum of electronic and thermal Energies -2982.992978 Eh
Sum of electronic and thermal Enthalpies -2982.992034 Eh
Sum of electronic and thermal Free Energies -2983.144459 Eh

Spin

S^2

S**2 before annihilation = 3.8778

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3026 0.0414 -2.8337 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.6036 -335.6743 -339.3479 -17.2537 11.7493 -5.3893

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