GENERAL INFO

Title: /L1 S9_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254772
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C18H14FeN10O2
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: -2644.65495371 Eh
Zero-point correction 0.305163 Eh
Thermal correction to Energy 0.335986 Eh
Thermal correction to Enthalpy 0.336930 Eh
Thermal correction to Gibbs Free Energy 0.237733 Eh
Sum of electronic and zero-point Energies -2644.349790 Eh
Sum of electronic and thermal Energies -2644.318968 Eh
Sum of electronic and thermal Enthalpies -2644.318024 Eh
Sum of electronic and thermal Free Energies -2644.417220 Eh

Spin

S^2

S**2 before annihilation = 8.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0747 1.2005 -2.1943 2.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9853 -109.9476 -189.4360 22.1069 5.8975 31.5523

Report data Creative Commons License
This HTML file Creative Commons License