GENERAL INFO

Title: 12-C
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1242
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C40H53NO32Zr6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -4300.03165235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2695 -5.1966 -8.3335 9.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.4985 -702.6497 -950.7603 -46.8204 -41.9497 -308.0447

JOB |

Energies

Energy Value Units
SCF Done: -4300.03165235 Eh
Zero-point correction 0.947013 Eh
Thermal correction to Energy 1.039882 Eh
Thermal correction to Enthalpy 1.040826 Eh
Thermal correction to Gibbs Free Energy 0.814871 Eh
Sum of electronic and zero-point Energies -4299.084640 Eh
Sum of electronic and thermal Energies -4298.991770 Eh
Sum of electronic and thermal Enthalpies -4298.990826 Eh
Sum of electronic and thermal Free Energies -4299.216781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2696 -5.1966 -8.3335 9.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.4983 -702.6483 -950.7619 -46.8203 -41.9498 -308.0445

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