GENERAL INFO

Title: 12-F
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1244
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H46O32Zr6
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: -4126.71658042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6246 -6.7502 -5.1045 8.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.1553 -742.1887 -759.3302 -54.7487 -44.2739 -289.2165

JOB |

Energies

Energy Value Units
SCF Done: -4126.71658042 Eh
Zero-point correction 0.846142 Eh
Thermal correction to Energy 0.932644 Eh
Thermal correction to Enthalpy 0.933588 Eh
Thermal correction to Gibbs Free Energy 0.721827 Eh
Sum of electronic and zero-point Energies -4125.870439 Eh
Sum of electronic and thermal Energies -4125.783937 Eh
Sum of electronic and thermal Enthalpies -4125.782992 Eh
Sum of electronic and thermal Free Energies -4125.994754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6247 -6.7502 -5.1045 8.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-478.1553 -742.1884 -759.3305 -54.7488 -44.2741 -289.2165

Report data Creative Commons License
This HTML file Creative Commons License