GENERAL INFO

Title: /FeTMP2_pathways/pathway_in_benzene I6b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315064
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: -3247.27501263 Eh

Spin

S^2

S**2 before annihilation = 20.0629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9737 -1.1148 -1.9211 2.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.8377 -315.0195 -343.5891 -23.3826 0.9422 -2.0351

JOB |

Energies

Energy Value Units
SCF Done: -3247.27501263 Eh
Zero-point correction 0.689443 Eh
Thermal correction to Energy 0.745663 Eh
Thermal correction to Enthalpy 0.746608 Eh
Thermal correction to Gibbs Free Energy 0.594099 Eh
Sum of electronic and zero-point Energies -3246.585570 Eh
Sum of electronic and thermal Energies -3246.529349 Eh
Sum of electronic and thermal Enthalpies -3246.528405 Eh
Sum of electronic and thermal Free Energies -3246.680914 Eh

Spin

S^2

S**2 before annihilation = 20.0629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9737 -1.1148 -1.9211 2.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.8377 -315.0195 -343.5891 -23.3826 0.9422 -2.0351

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