GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_NCS_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6020
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H38F2FeN5OS
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: -3032.42147491 Eh

Spin

S^2

S**2 before annihilation = 6.1207

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3169 -0.5197 1.5235 11.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0156 -164.3828 -168.6908 7.0146 -10.7613 5.7077

JOB |

Energies

Energy Value Units
SCF Done: -3032.42147491 Eh
Zero-point correction 0.593473 Eh
Thermal correction to Energy 0.626313 Eh
Thermal correction to Enthalpy 0.627257 Eh
Thermal correction to Gibbs Free Energy 0.529445 Eh
Sum of electronic and zero-point Energies -3031.828002 Eh
Sum of electronic and thermal Energies -3031.795162 Eh
Sum of electronic and thermal Enthalpies -3031.794218 Eh
Sum of electronic and thermal Free Energies -3031.892030 Eh

Spin

S^2

S**2 before annihilation = 6.1207

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3169 -0.5197 1.5235 11.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.0156 -164.3828 -168.6908 7.0146 -10.7613 5.7077

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