GENERAL INFO

Title: /L1 S1_L1_HS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254788
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C14H18FeN6O2
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: -2277.87735846 Eh
Zero-point correction 0.311921 Eh
Thermal correction to Energy 0.335006 Eh
Thermal correction to Enthalpy 0.335950 Eh
Thermal correction to Gibbs Free Energy 0.255998 Eh
Sum of electronic and zero-point Energies -2277.565437 Eh
Sum of electronic and thermal Energies -2277.542353 Eh
Sum of electronic and thermal Enthalpies -2277.541409 Eh
Sum of electronic and thermal Free Energies -2277.621360 Eh

Spin

S^2

S**2 before annihilation = 8.7588

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 0.7326 -2.1430 2.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0510 -75.6031 -115.5853 13.0259 3.9625 20.1374

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