GENERAL INFO

Title: /L1 S6_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254778
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H14Cl4FeN6O2
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: -4110.95833530 Eh
Zero-point correction 0.274972 Eh
Thermal correction to Energy 0.303130 Eh
Thermal correction to Enthalpy 0.304074 Eh
Thermal correction to Gibbs Free Energy 0.210154 Eh
Sum of electronic and zero-point Energies -4110.683364 Eh
Sum of electronic and thermal Energies -4110.655205 Eh
Sum of electronic and thermal Enthalpies -4110.654261 Eh
Sum of electronic and thermal Free Energies -4110.748181 Eh

Spin

S^2

S**2 before annihilation = 8.7592

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1736 0.9116 -2.3262 2.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0886 -117.8391 -165.4615 15.2345 4.1810 22.1044

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