GENERAL INFO

Title: /2F-CHD/parallel/TS/antiferro FeIIIOH_2F-CHD_thiolate_PARALLEL_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6018
Program: Gaussian 16 ES64L-G16RevC.02
Author: Wojdyła, Zuzanna
Formula: C21H39F2FeN4OS
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: -2978.30117336 Eh

Spin

S^2

S**2 before annihilation = 6.4250

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6941 2.2380 2.8592 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5396 -162.6912 -160.9541 1.8090 -11.7090 -2.7118

JOB |

Energies

Energy Value Units
SCF Done: -2978.30117336 Eh
Zero-point correction 0.602327 Eh
Thermal correction to Energy 0.632852 Eh
Thermal correction to Enthalpy 0.633796 Eh
Thermal correction to Gibbs Free Energy 0.543919 Eh
Sum of electronic and zero-point Energies -2977.698846 Eh
Sum of electronic and thermal Energies -2977.668321 Eh
Sum of electronic and thermal Enthalpies -2977.667377 Eh
Sum of electronic and thermal Free Energies -2977.757254 Eh

Spin

S^2

S**2 before annihilation = 6.4250

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6940 2.2380 2.8592 3.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5399 -162.6912 -160.9541 1.8089 -11.7091 -2.7118

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