GENERAL INFO

Title: /L2_META S7_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254757
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C24H24Br2FeN6O2
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: -7799.45252590 Eh
Zero-point correction 0.439896 Eh
Thermal correction to Energy 0.473187 Eh
Thermal correction to Enthalpy 0.474131 Eh
Thermal correction to Gibbs Free Energy 0.372045 Eh
Sum of electronic and zero-point Energies -7799.012630 Eh
Sum of electronic and thermal Energies -7798.979339 Eh
Sum of electronic and thermal Enthalpies -7798.978395 Eh
Sum of electronic and thermal Free Energies -7799.080481 Eh

Spin

S^2

S**2 before annihilation = 0.7735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9828 1.8362 -6.8927 7.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3669 -177.7451 -201.8505 15.8189 6.5896 17.0286

Report data Creative Commons License
This HTML file Creative Commons License