GENERAL INFO

Title: /TS_oxo_OH_Cy Fe-oxo-H-reprot-scan-ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198146
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C36H51FeN7O
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: 1 6

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1983.92914324 Eh

Spin

S^2

S**2 before annihilation = 8.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -2.6093 1.5700 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1427 -236.3315 -234.7433 -1.2058 1.7900 0.4242

JOB |

Energies

Energy Value Units
SCF Done: -1983.92914324 Eh
Zero-point correction 0.846750 Eh
Thermal correction to Energy 0.886249 Eh
Thermal correction to Enthalpy 0.887193 Eh
Thermal correction to Gibbs Free Energy 0.775075 Eh
Sum of electronic and zero-point Energies -1983.082393 Eh
Sum of electronic and thermal Energies -1983.042895 Eh
Sum of electronic and thermal Enthalpies -1983.041951 Eh
Sum of electronic and thermal Free Energies -1983.154068 Eh

Spin

S^2

S**2 before annihilation = 8.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 -2.6093 1.5700 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1426 -236.3315 -234.7433 -1.2058 1.7900 0.4242

Report data Creative Commons License
This HTML file Creative Commons License