GENERAL INFO

Title: /L2_META S4_L2_META_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254764
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H30FeN6O4
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: -2888.94073687 Eh
Zero-point correction 0.518640 Eh
Thermal correction to Energy 0.555945 Eh
Thermal correction to Enthalpy 0.556889 Eh
Thermal correction to Gibbs Free Energy 0.444736 Eh
Sum of electronic and zero-point Energies -2888.422097 Eh
Sum of electronic and thermal Energies -2888.384792 Eh
Sum of electronic and thermal Enthalpies -2888.383848 Eh
Sum of electronic and thermal Free Energies -2888.496001 Eh

Spin

S^2

S**2 before annihilation = 8.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5685 0.9791 -3.0156 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4762 -162.6196 -193.5970 10.5076 3.8888 16.7646

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