GENERAL INFO

Title: /FeTMP2_pathways/pathway_in_benzene TS3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315063
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C36H37F15Fe2N2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3247.27632567 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.9793

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 0.1718 -1.7103 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5482 -312.7497 -347.5145 -1.7728 -0.7043 5.7515

JOB |

Energies

Energy Value Units
SCF Done: -3247.27632567 Eh
Zero-point correction 0.685516 Eh
Thermal correction to Energy 0.740859 Eh
Thermal correction to Enthalpy 0.741803 Eh
Thermal correction to Gibbs Free Energy 0.596990 Eh
Sum of electronic and zero-point Energies -3246.590810 Eh
Sum of electronic and thermal Energies -3246.535467 Eh
Sum of electronic and thermal Enthalpies -3246.534523 Eh
Sum of electronic and thermal Free Energies -3246.679335 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.9793

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6284 0.1718 -1.7103 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5482 -312.7497 -347.5145 -1.7728 -0.7043 5.7515

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