GENERAL INFO

Title: 12-B_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1248
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: -4453.71132162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4757 -8.2731 -11.0435 14.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-558.7565 -844.0223 -1117.3481 -114.5428 -133.1290 -434.9927

JOB |

Energies

Energy Value Units
SCF Done: -4453.71132162 Eh
Zero-point correction 0.996917 Eh
Thermal correction to Energy 1.091528 Eh
Thermal correction to Enthalpy 1.092473 Eh
Thermal correction to Gibbs Free Energy 0.864130 Eh
Sum of electronic and zero-point Energies -4452.714404 Eh
Sum of electronic and thermal Energies -4452.619793 Eh
Sum of electronic and thermal Enthalpies -4452.618849 Eh
Sum of electronic and thermal Free Energies -4452.847191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4757 -8.2731 -11.0435 14.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-558.7567 -844.0227 -1117.3474 -114.5431 -133.1294 -434.9927

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