GENERAL INFO

Title: /FeTMP2_pathways/explicit-noncoordinating-THF Alternative_TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315071
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H45F5FeN2O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
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: -1901.00559983 Eh

Spin

S^2

S**2 before annihilation = 6.0093

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2248 -0.1234 2.7977 5.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0810 -230.1591 -223.2581 -3.6744 -2.7721 -9.2842

JOB |

Energies

Energy Value Units
SCF Done: -1901.00559983 Eh
Zero-point correction 0.704706 Eh
Thermal correction to Energy 0.744454 Eh
Thermal correction to Enthalpy 0.745398 Eh
Thermal correction to Gibbs Free Energy 0.633562 Eh
Sum of electronic and zero-point Energies -1900.300894 Eh
Sum of electronic and thermal Energies -1900.261146 Eh
Sum of electronic and thermal Enthalpies -1900.260202 Eh
Sum of electronic and thermal Free Energies -1900.372038 Eh

Spin

S^2

S**2 before annihilation = 6.0093

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2248 -0.1234 2.7977 5.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.0810 -230.1591 -223.2581 -3.6744 -2.7721 -9.2842

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