GENERAL INFO

Title: /L2_PARA S2_L2_PARA_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254750
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H30FeN6O2
Calculation type: Single point Structure
Method(s): UBLYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 6

JOB |

Energies

Energy Value Units
SCF Done: -2739.27682347 Eh
Zero-point correction 0.508969 Eh
Thermal correction to Energy 0.544546 Eh
Thermal correction to Enthalpy 0.545490 Eh
Thermal correction to Gibbs Free Energy 0.437167 Eh
Sum of electronic and zero-point Energies -2738.767855 Eh
Sum of electronic and thermal Energies -2738.732277 Eh
Sum of electronic and thermal Enthalpies -2738.731333 Eh
Sum of electronic and thermal Free Energies -2738.839656 Eh

Spin

S^2

S**2 before annihilation = 8.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5777 1.0625 -3.5690 4.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2364 -150.1757 -182.5323 10.0920 2.9807 16.8169

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