GENERAL INFO

Title: 12-B
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1250
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C44H55NO32Zr6
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: -4453.70607615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 -4.4605 -8.3650 9.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.4645 -708.6796 -969.8768 -32.5486 -39.2428 -284.2805

JOB |

Energies

Energy Value Units
SCF Done: -4453.70607615 Eh
Zero-point correction 0.995526 Eh
Thermal correction to Energy 1.090510 Eh
Thermal correction to Enthalpy 1.091454 Eh
Thermal correction to Gibbs Free Energy 0.859988 Eh
Sum of electronic and zero-point Energies -4452.710550 Eh
Sum of electronic and thermal Energies -4452.615567 Eh
Sum of electronic and thermal Enthalpies -4452.614622 Eh
Sum of electronic and thermal Free Energies -4452.846088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1074 -4.4605 -8.3650 9.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.4646 -708.6790 -969.8767 -32.5488 -39.2431 -284.2801

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