GENERAL INFO

Title: isomerization_TS_H
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3662
Program: Gaussian 16 ES64L-G16RevB.01
Author: Besalú-Sala, Pau
Formula: C18H30FeN6O
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 3

JOB |

Energies

Energy Value Units
SCF Done: -2370.06982102 Eh
Zero-point correction 0.476641 Eh
Thermal correction to Energy 0.492572 Eh
Thermal correction to Enthalpy 0.493247 Eh
Thermal correction to Gibbs Free Energy 0.437089 Eh
Sum of electronic and zero-point Energies -2369.593180 Eh
Sum of electronic and thermal Energies -2369.577249 Eh
Sum of electronic and thermal Enthalpies -2369.576574 Eh
Sum of electronic and thermal Free Energies -2369.632732 Eh

Spin

S^2

S**2 before annihilation = 2.0350

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5789 -5.1197 3.0708 6.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4411 -103.4730 -106.3024 -2.1007 3.7573 4.9947

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