GENERAL INFO

Title: /L2_META S9_L2_META_LS_FREQ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254753
Program: Gaussian 16 ES64L-G16RevB.01
Author: Vidal, Daniel
Formula: C26H24FeN8O2
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: -2844.61652581 Eh
Zero-point correction 0.456863 Eh
Thermal correction to Energy 0.490790 Eh
Thermal correction to Enthalpy 0.491734 Eh
Thermal correction to Gibbs Free Energy 0.390054 Eh
Sum of electronic and zero-point Energies -2844.159663 Eh
Sum of electronic and thermal Energies -2844.125736 Eh
Sum of electronic and thermal Enthalpies -2844.124791 Eh
Sum of electronic and thermal Free Energies -2844.226472 Eh

Spin

S^2

S**2 before annihilation = 0.7733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8775 3.1479 -12.0752 12.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.2191 -162.1897 -217.5903 11.6553 5.4971 25.7283

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