GENERAL INFO

Title: /L2_META S9_L2_META_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254754
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: -2844.60734604 Eh
Zero-point correction 0.453296 Eh
Thermal correction to Energy 0.488847 Eh
Thermal correction to Enthalpy 0.489791 Eh
Thermal correction to Gibbs Free Energy 0.381277 Eh
Sum of electronic and zero-point Energies -2844.154050 Eh
Sum of electronic and thermal Energies -2844.118499 Eh
Sum of electronic and thermal Enthalpies -2844.117555 Eh
Sum of electronic and thermal Free Energies -2844.226069 Eh

Spin

S^2

S**2 before annihilation = 8.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3906 2.8228 -10.8181 11.2664

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.6092 -155.4389 -219.5968 3.3900 1.3908 25.7966

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