GENERAL INFO

Title: /L1 S5_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254779
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H14F4FeN6O2
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: -2673.11656313 Eh
Zero-point correction 0.285126 Eh
Thermal correction to Energy 0.309886 Eh
Thermal correction to Enthalpy 0.310830 Eh
Thermal correction to Gibbs Free Energy 0.229526 Eh
Sum of electronic and zero-point Energies -2672.831437 Eh
Sum of electronic and thermal Energies -2672.806677 Eh
Sum of electronic and thermal Enthalpies -2672.805733 Eh
Sum of electronic and thermal Free Energies -2672.887037 Eh

Spin

S^2

S**2 before annihilation = 0.7732

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 0.8391 -3.6230 3.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8648 -89.9106 -134.2849 19.6537 7.5110 23.7669

Report data Creative Commons License
This HTML file Creative Commons License