GENERAL INFO

Title: 2b_product
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3659
Program: Gaussian 16 ES64L-G16RevB.01
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: -2470.70149987 Eh

Spin

S^2

S**2 before annihilation = 2.0414

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0559 -1.9393 -0.6891 12.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0924 -122.6044 -127.2038 21.4875 2.0410 -4.3382

JOB |

Energies

Energy Value Units
SCF Done: -2470.70149987 Eh
Zero-point correction 0.552932 Eh
Thermal correction to Energy 0.568970 Eh
Thermal correction to Enthalpy 0.569645 Eh
Thermal correction to Gibbs Free Energy 0.515758 Eh
Sum of electronic and zero-point Energies -2470.148568 Eh
Sum of electronic and thermal Energies -2470.132530 Eh
Sum of electronic and thermal Enthalpies -2470.131855 Eh
Sum of electronic and thermal Free Energies -2470.185741 Eh

Spin

S^2

S**2 before annihilation = 2.0414

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0559 -1.9393 -0.6891 12.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0924 -122.6044 -127.2038 21.4875 2.0410 -4.3382

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