GENERAL INFO

Title: /L1 S7_L1_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254775
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H14Br4FeN6O2
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: -12554.3861776 Eh
Zero-point correction 0.275836 Eh
Thermal correction to Energy 0.303569 Eh
Thermal correction to Enthalpy 0.304513 Eh
Thermal correction to Gibbs Free Energy 0.212330 Eh
Sum of electronic and zero-point Energies -12554.110342 Eh
Sum of electronic and thermal Energies -12554.082609 Eh
Sum of electronic and thermal Enthalpies -12554.081664 Eh
Sum of electronic and thermal Free Energies -12554.173847 Eh

Spin

S^2

S**2 before annihilation = 0.7752

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 0.9354 -3.7849 4.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4986 -145.5654 -181.9571 18.3650 7.1358 21.1330

Report data Creative Commons License
This HTML file Creative Commons License