GENERAL INFO

Title: B1Siso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79283
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H48FeN6OS2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3372.09733816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4391 0.9733 14.4810 14.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.3414 -394.8412 -322.5550 -27.1524 -4.1092 -2.3420

JOB |

Energies

Energy Value Units
SCF Done: -3372.09733816 Eh
Zero-point correction 0.892709 Eh
Thermal correction to Energy 0.948112 Eh
Thermal correction to Enthalpy 0.949056 Eh
Thermal correction to Gibbs Free Energy 0.800565 Eh
Sum of electronic and zero-point Energies -3371.204629 Eh
Sum of electronic and thermal Energies -3371.149227 Eh
Sum of electronic and thermal Enthalpies -3371.148282 Eh
Sum of electronic and thermal Free Energies -3371.296774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4391 0.9733 14.4810 14.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.3413 -394.8412 -322.5550 -27.1524 -4.1093 -2.3420

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