GENERAL INFO

Title: /L2_PARA S9_L2_PARA_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254736
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H24FeN8O2
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: -2844.61112615 Eh
Zero-point correction 0.453598 Eh
Thermal correction to Energy 0.489107 Eh
Thermal correction to Enthalpy 0.490052 Eh
Thermal correction to Gibbs Free Energy 0.381716 Eh
Sum of electronic and zero-point Energies -2844.157528 Eh
Sum of electronic and thermal Energies -2844.122019 Eh
Sum of electronic and thermal Enthalpies -2844.121075 Eh
Sum of electronic and thermal Free Energies -2844.229410 Eh

Spin

S^2

S**2 before annihilation = 8.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4843 1.2317 -3.8589 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9081 -151.3831 -179.4615 5.7854 0.6480 15.9424

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