GENERAL INFO

Title: isomerization_reactant_complex_OMe
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3663
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C19H32FeN6O2
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 3

JOB |

Energies

Energy Value Units
SCF Done: -2484.53538139 Eh

Spin

S^2

S**2 before annihilation = 2.0256

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9883 -1.9418 0.6295 8.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7182 -112.0939 -124.3976 0.0530 2.8724 9.6253

JOB |

Energies

Energy Value Units
SCF Done: -2484.53538139 Eh
Zero-point correction 0.511084 Eh
Thermal correction to Energy 0.527915 Eh
Thermal correction to Enthalpy 0.528590 Eh
Thermal correction to Gibbs Free Energy 0.472381 Eh
Sum of electronic and zero-point Energies -2484.024298 Eh
Sum of electronic and thermal Energies -2484.007466 Eh
Sum of electronic and thermal Enthalpies -2484.006791 Eh
Sum of electronic and thermal Free Energies -2484.063000 Eh

Spin

S^2

S**2 before annihilation = 2.0256

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9883 -1.9418 0.6295 8.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7182 -112.0939 -124.3976 0.0529 2.8724 9.6253

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