GENERAL INFO

Title: isomerization_TS_OMe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3661
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C19H32FeN6O2
Calculation type: Single point Structure
Method(s): UM06L
Temperature 213.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 5

JOB |

Energies

Energy Value Units
SCF Done: -2484.50013958 Eh
Zero-point correction 0.507778 Eh
Thermal correction to Energy 0.524933 Eh
Thermal correction to Enthalpy 0.525608 Eh
Thermal correction to Gibbs Free Energy 0.468757 Eh
Sum of electronic and zero-point Energies -2483.992361 Eh
Sum of electronic and thermal Energies -2483.975207 Eh
Sum of electronic and thermal Enthalpies -2483.974532 Eh
Sum of electronic and thermal Free Energies -2484.031383 Eh

Spin

S^2

S**2 before annihilation = 6.1095

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0025 -3.2076 3.8664 5.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4464 -119.7255 -117.2726 -6.1514 15.1770 7.4562

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