GENERAL INFO

Title: isomerization_RC_CF3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3666
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C19H29F3FeN6O
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 213.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 5

JOB |

Energies

Energy Value Units
SCF Done: -2706.84879694 Eh

Spin

S^2

S**2 before annihilation = 6.0752

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7892 -2.4234 -1.3853 16.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5892 -135.8782 -137.2341 7.1038 11.8323 -11.6689

JOB |

Energies

Energy Value Units
SCF Done: -2706.84879694 Eh
Zero-point correction 0.481857 Eh
Thermal correction to Energy 0.499672 Eh
Thermal correction to Enthalpy 0.500347 Eh
Thermal correction to Gibbs Free Energy 0.442004 Eh
Sum of electronic and zero-point Energies -2706.366940 Eh
Sum of electronic and thermal Energies -2706.349125 Eh
Sum of electronic and thermal Enthalpies -2706.348450 Eh
Sum of electronic and thermal Free Energies -2706.406793 Eh

Spin

S^2

S**2 before annihilation = 6.0752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7892 -2.4234 -1.3853 16.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5891 -135.8782 -137.2341 7.1037 11.8323 -11.6689

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