GENERAL INFO

Title: isomerization_TS_CF3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3664
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C19H29F3FeN6O
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: -2706.81046987 Eh
Zero-point correction 0.479319 Eh
Thermal correction to Energy 0.497815 Eh
Thermal correction to Enthalpy 0.498490 Eh
Thermal correction to Gibbs Free Energy 0.436507 Eh
Sum of electronic and zero-point Energies -2706.331151 Eh
Sum of electronic and thermal Energies -2706.312655 Eh
Sum of electronic and thermal Enthalpies -2706.311980 Eh
Sum of electronic and thermal Free Energies -2706.373963 Eh

Spin

S^2

S**2 before annihilation = 6.1087

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7392 -1.6756 5.7084 8.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7646 -123.0102 -124.5500 -11.4182 6.0173 3.8374

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