GENERAL INFO

Title: 2a_TS_HAT
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3670
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C22H35FeN5O
Calculation type: Geometry optimization TS
Method(s): UM06L
Temperature 213.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

JOB |

Energies

Energy Value Units
SCF Done: -2470.66961972 Eh

Spin

S^2

S**2 before annihilation = 2.0266

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6516 -3.2120 3.3824 10.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1303 -124.6587 -134.7422 -21.5971 13.8807 7.9236

JOB |

Energies

Energy Value Units
SCF Done: -2470.66961972 Eh
Zero-point correction 0.548983 Eh
Thermal correction to Energy 0.564173 Eh
Thermal correction to Enthalpy 0.564848 Eh
Thermal correction to Gibbs Free Energy 0.513792 Eh
Sum of electronic and zero-point Energies -2470.120637 Eh
Sum of electronic and thermal Energies -2470.105447 Eh
Sum of electronic and thermal Enthalpies -2470.104772 Eh
Sum of electronic and thermal Free Energies -2470.155827 Eh

Spin

S^2

S**2 before annihilation = 2.0266

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6516 -3.2120 3.3824 10.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1301 -124.6586 -134.7421 -21.5972 13.8807 7.9236

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