GENERAL INFO

Title: /FeTMP2_pathways/pathway_in_benzene TS2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315066
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C21H19F10FeN
Calculation type: Geometry optimization TS
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1987.70602174 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 6.0099

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 5.3944 -0.0153 5.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3599 -194.6044 -195.8829 4.4852 -0.5181 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1987.70602174 Eh
Zero-point correction 0.368878 Eh
Thermal correction to Energy 0.401644 Eh
Thermal correction to Enthalpy 0.402588 Eh
Thermal correction to Gibbs Free Energy 0.299953 Eh
Sum of electronic and zero-point Energies -1987.337144 Eh
Sum of electronic and thermal Energies -1987.304378 Eh
Sum of electronic and thermal Enthalpies -1987.303434 Eh
Sum of electronic and thermal Free Energies -1987.406068 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 6.0099

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 5.3944 -0.0153 5.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3599 -194.6044 -195.8829 4.4852 -0.5181 0.0207

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