GENERAL INFO

Title: 2a_product
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3660
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 5

JOB |

Energies

Energy Value Units
SCF Done: -2470.71783301 Eh

Spin

S^2

S**2 before annihilation = 6.8460

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0691 -0.9104 2.4887 8.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7798 -118.5176 -137.6434 25.4792 -15.0056 7.0951

JOB |

Energies

Energy Value Units
SCF Done: -2470.71783301 Eh
Zero-point correction 0.549408 Eh
Thermal correction to Energy 0.566562 Eh
Thermal correction to Enthalpy 0.567237 Eh
Thermal correction to Gibbs Free Energy 0.509697 Eh
Sum of electronic and zero-point Energies -2470.168425 Eh
Sum of electronic and thermal Energies -2470.151271 Eh
Sum of electronic and thermal Enthalpies -2470.150596 Eh
Sum of electronic and thermal Free Energies -2470.208136 Eh

Spin

S^2

S**2 before annihilation = 6.8460

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0690 -0.9104 2.4887 8.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7796 -118.5175 -137.6434 25.4792 -15.0056 7.0951

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