GENERAL INFO

Title: /FeTMP2_pathways/explicit-noncoordinating-THF TS1Fe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315074
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C28H45F5FeN2O
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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1901.03704875 Eh

Spin

S^2

S**2 before annihilation = 6.0111

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7990 7.6945 1.2583 8.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8306 -220.6878 -236.1126 -1.6692 -2.4028 2.6910

JOB |

Energies

Energy Value Units
SCF Done: -1901.03704875 Eh
Zero-point correction 0.708159 Eh
Thermal correction to Energy 0.749407 Eh
Thermal correction to Enthalpy 0.750351 Eh
Thermal correction to Gibbs Free Energy 0.632322 Eh
Sum of electronic and zero-point Energies -1900.328890 Eh
Sum of electronic and thermal Energies -1900.287642 Eh
Sum of electronic and thermal Enthalpies -1900.286698 Eh
Sum of electronic and thermal Free Energies -1900.404727 Eh

Spin

S^2

S**2 before annihilation = 6.0111

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7990 7.6945 1.2583 8.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8306 -220.6878 -236.1126 -1.6692 -2.4028 2.6910

Report data Creative Commons License
This HTML file Creative Commons License