GENERAL INFO

Title: /FeTMP2_pathways/explicit-noncoordinating-THF Alternative_TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315072
Program: Gaussian 09 EM64L-G09RevA.02
Author: Mu, Manting
Formula: C25H27F10FeNO
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: -2220.10696751 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
-0.0914 7.0011 2.1923 7.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0509 -218.2090 -228.7196 -7.2119 -5.0947 0.7455

JOB |

Energies

Energy Value Units
SCF Done: -2220.10696751 Eh
Zero-point correction 0.488502 Eh
Thermal correction to Energy 0.527171 Eh
Thermal correction to Enthalpy 0.528115 Eh
Thermal correction to Gibbs Free Energy 0.410412 Eh
Sum of electronic and zero-point Energies -2219.618466 Eh
Sum of electronic and thermal Energies -2219.579797 Eh
Sum of electronic and thermal Enthalpies -2219.578852 Eh
Sum of electronic and thermal Free Energies -2219.696556 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
-0.0914 7.0011 2.1923 7.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0509 -218.2090 -228.7196 -7.2119 -5.0947 0.7455

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