GENERAL INFO

Title: 12-A
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1254
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: -4300.02729592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9993 -7.0593 -10.3966 13.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-546.8425 -774.5460 -1061.1455 -113.7155 -144.2201 -401.2409

JOB |

Energies

Energy Value Units
SCF Done: -4300.02729593 Eh
Zero-point correction 0.947486 Eh
Thermal correction to Energy 1.040259 Eh
Thermal correction to Enthalpy 1.041203 Eh
Thermal correction to Gibbs Free Energy 0.815662 Eh
Sum of electronic and zero-point Energies -4299.079810 Eh
Sum of electronic and thermal Energies -4298.987037 Eh
Sum of electronic and thermal Enthalpies -4298.986093 Eh
Sum of electronic and thermal Free Energies -4299.211634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9993 -7.0593 -10.3966 13.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-546.8425 -774.5458 -1061.1460 -113.7156 -144.2203 -401.2408

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