GENERAL INFO

Title: /L2_META S3_L2_META_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254766
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H24F6FeN6O2
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: -3332.08698160 Eh
Zero-point correction 0.464502 Eh
Thermal correction to Energy 0.503965 Eh
Thermal correction to Enthalpy 0.504909 Eh
Thermal correction to Gibbs Free Energy 0.383953 Eh
Sum of electronic and zero-point Energies -3331.622480 Eh
Sum of electronic and thermal Energies -3331.583017 Eh
Sum of electronic and thermal Enthalpies -3331.582072 Eh
Sum of electronic and thermal Free Energies -3331.703029 Eh

Spin

S^2

S**2 before annihilation = 8.7603

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4679 2.2025 -8.0356 8.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2759 -176.2867 -222.7134 6.4408 1.9752 21.0352

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