GENERAL INFO

Title: /2F-CHD/crossed/TS/ferro FeIIIOH_2F-CHD_N3_CROSSED_TS_ferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5966
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C20H38F2FeN7O
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: -2705.60964002 Eh

Spin

S^2

S**2 before annihilation = 6.1260

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8655 5.2297 0.8670 7.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2678 -167.2278 -156.6057 10.3372 4.7707 -1.8257

JOB |

Energies

Energy Value Units
SCF Done: -2705.60964002 Eh
Zero-point correction 0.595164 Eh
Thermal correction to Energy 0.627611 Eh
Thermal correction to Enthalpy 0.628555 Eh
Thermal correction to Gibbs Free Energy 0.533723 Eh
Sum of electronic and zero-point Energies -2705.014476 Eh
Sum of electronic and thermal Energies -2704.982029 Eh
Sum of electronic and thermal Enthalpies -2704.981085 Eh
Sum of electronic and thermal Free Energies -2705.075917 Eh

Spin

S^2

S**2 before annihilation = 6.1260

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8655 5.2297 0.8670 7.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2678 -167.2278 -156.6057 10.3372 4.7707 -1.8257

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