GENERAL INFO

Title: /CHD/crossed/TS/antiferro FeIIIOH_CHD_CN_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6046
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H40FeN5O
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -2435.96786005 Eh

Spin

S^2

S**2 before annihilation = 6.3679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1433 0.0415 -2.5912 14.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3713 -146.8121 -151.0851 -11.0218 -16.2957 -3.7903

JOB |

Energies

Energy Value Units
SCF Done: -2435.96786005 Eh
Zero-point correction 0.603763 Eh
Thermal correction to Energy 0.634575 Eh
Thermal correction to Enthalpy 0.635519 Eh
Thermal correction to Gibbs Free Energy 0.543891 Eh
Sum of electronic and zero-point Energies -2435.364097 Eh
Sum of electronic and thermal Energies -2435.333285 Eh
Sum of electronic and thermal Enthalpies -2435.332341 Eh
Sum of electronic and thermal Free Energies -2435.423969 Eh

Spin

S^2

S**2 before annihilation = 6.3679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1433 0.0415 -2.5912 14.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3712 -146.8121 -151.0851 -11.0218 -16.2957 -3.7903

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