GENERAL INFO

Title: /L2_META S2_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254767
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H30FeN6O2
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: -2739.28885348 Eh
Zero-point correction 0.512483 Eh
Thermal correction to Energy 0.546388 Eh
Thermal correction to Enthalpy 0.547332 Eh
Thermal correction to Gibbs Free Energy 0.446056 Eh
Sum of electronic and zero-point Energies -2738.776371 Eh
Sum of electronic and thermal Energies -2738.742465 Eh
Sum of electronic and thermal Enthalpies -2738.741521 Eh
Sum of electronic and thermal Free Energies -2738.842797 Eh

Spin

S^2

S**2 before annihilation = 0.7742

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0859 0.9630 -3.3537 3.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6125 -156.2566 -169.6365 16.7526 6.7576 14.0013

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