GENERAL INFO

Title: 2b_reactant_complex
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3668
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besalú-Sala, Pau
Formula: C22H35FeN5O
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: -2470.68959992 Eh

Spin

S^2

S**2 before annihilation = 2.0274

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5206 -0.1933 -1.7410 15.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6963 -118.7559 -127.6839 14.9387 9.3528 -1.6039

JOB |

Energies

Energy Value Units
SCF Done: -2470.68959992 Eh
Zero-point correction 0.554336 Eh
Thermal correction to Energy 0.570505 Eh
Thermal correction to Enthalpy 0.571180 Eh
Thermal correction to Gibbs Free Energy 0.516517 Eh
Sum of electronic and zero-point Energies -2470.135264 Eh
Sum of electronic and thermal Energies -2470.119095 Eh
Sum of electronic and thermal Enthalpies -2470.118420 Eh
Sum of electronic and thermal Free Energies -2470.173083 Eh

Spin

S^2

S**2 before annihilation = 2.0274

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5206 -0.1933 -1.7410 15.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6963 -118.7559 -127.6839 14.9387 9.3528 -1.6039

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