GENERAL INFO

Title: /L1 S2_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254786
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C18H26FeN6O2
Calculation type: Single point Minimum
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: -2434.03902226 Eh
Zero-point correction 0.418492 Eh
Thermal correction to Energy 0.448449 Eh
Thermal correction to Enthalpy 0.449393 Eh
Thermal correction to Gibbs Free Energy 0.354043 Eh
Sum of electronic and zero-point Energies -2433.620530 Eh
Sum of electronic and thermal Energies -2433.590573 Eh
Sum of electronic and thermal Enthalpies -2433.589629 Eh
Sum of electronic and thermal Free Energies -2433.684979 Eh

Spin

S^2

S**2 before annihilation = 8.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5329 0.7688 -2.3156 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7969 -102.0264 -138.0984 10.0291 3.4294 18.7135

Report data Creative Commons License
This HTML file Creative Commons License