GENERAL INFO

Title: /FeTMP2_pathways/pathway_in_benzene I7b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315062
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C36H37F15Fe2N2
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: -3247.32911624 Eh

Spin

S^2

S**2 before annihilation = 20.0191

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1328 2.3670 0.2768 5.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.3158 -329.9416 -339.7607 -3.1473 0.8897 -20.2325

JOB |

Energies

Energy Value Units
SCF Done: -3247.32911624 Eh
Zero-point correction 0.692019 Eh
Thermal correction to Energy 0.747938 Eh
Thermal correction to Enthalpy 0.748882 Eh
Thermal correction to Gibbs Free Energy 0.599626 Eh
Sum of electronic and zero-point Energies -3246.637097 Eh
Sum of electronic and thermal Energies -3246.581178 Eh
Sum of electronic and thermal Enthalpies -3246.580234 Eh
Sum of electronic and thermal Free Energies -3246.729491 Eh

Spin

S^2

S**2 before annihilation = 20.0191

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1328 2.3670 0.2768 5.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.3158 -329.9416 -339.7607 -3.1473 0.8897 -20.2325

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