GENERAL INFO

Title: B3T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79279
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C52H48FeN6S2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3258.76645701 Eh

Spin

S^2

S**2 before annihilation = 2.1788

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1708 -0.1714 14.3384 14.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3495 -398.6873 -315.3666 -10.2074 -8.2880 -3.2619

JOB |

Energies

Energy Value Units
SCF Done: -3258.76645701 Eh
Zero-point correction 0.882841 Eh
Thermal correction to Energy 0.936307 Eh
Thermal correction to Enthalpy 0.937251 Eh
Thermal correction to Gibbs Free Energy 0.790681 Eh
Sum of electronic and zero-point Energies -3257.883616 Eh
Sum of electronic and thermal Energies -3257.830150 Eh
Sum of electronic and thermal Enthalpies -3257.829206 Eh
Sum of electronic and thermal Free Energies -3257.975776 Eh

Spin

S^2

S**2 before annihilation = 2.1788

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1708 -0.1714 14.3384 14.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3495 -398.6871 -315.3666 -10.2074 -8.2881 -3.2620

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