GENERAL INFO

Title: /L1 S2_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254785
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C18H26FeN6O2
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 2

JOB |

Energies

Energy Value Units
SCF Done: -2434.05403460 Eh
Zero-point correction 0.422266 Eh
Thermal correction to Energy 0.450503 Eh
Thermal correction to Enthalpy 0.451447 Eh
Thermal correction to Gibbs Free Energy 0.363259 Eh
Sum of electronic and zero-point Energies -2433.631769 Eh
Sum of electronic and thermal Energies -2433.603531 Eh
Sum of electronic and thermal Enthalpies -2433.602587 Eh
Sum of electronic and thermal Free Energies -2433.690776 Eh

Spin

S^2

S**2 before annihilation = 0.7804

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0056 0.7849 -3.0689 3.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8672 -106.5102 -131.5657 13.8948 5.9089 17.6565

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