GENERAL INFO

Title: 12-E
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1237
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: -4453.70367686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6439 -8.7810 -12.3628 15.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-566.6669 -850.4644 -1188.1390 -129.4119 -176.1327 -461.8023

JOB |

Energies

Energy Value Units
SCF Done: -4453.70367686 Eh
Zero-point correction 0.994049 Eh
Thermal correction to Energy 1.089277 Eh
Thermal correction to Enthalpy 1.090221 Eh
Thermal correction to Gibbs Free Energy 0.859723 Eh
Sum of electronic and zero-point Energies -4452.709628 Eh
Sum of electronic and thermal Energies -4452.614400 Eh
Sum of electronic and thermal Enthalpies -4452.613456 Eh
Sum of electronic and thermal Free Energies -4452.843954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6439 -8.7810 -12.3628 15.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-566.6672 -850.4641 -1188.1389 -129.4122 -176.1333 -461.8022

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