GENERAL INFO

Title: 12
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1257
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C33H44O32Zr6
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: -3973.04042180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3699 -6.4889 -5.7158 8.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.4950 -701.8948 -772.0919 -45.7561 -38.3253 -291.1856

JOB |

Energies

Energy Value Units
SCF Done: -3973.04042180 Eh
Zero-point correction 0.797869 Eh
Thermal correction to Energy 0.882140 Eh
Thermal correction to Enthalpy 0.883084 Eh
Thermal correction to Gibbs Free Energy 0.678187 Eh
Sum of electronic and zero-point Energies -3972.242553 Eh
Sum of electronic and thermal Energies -3972.158282 Eh
Sum of electronic and thermal Enthalpies -3972.157338 Eh
Sum of electronic and thermal Free Energies -3972.362234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3699 -6.4889 -5.7158 8.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.4949 -701.8955 -772.0918 -45.7560 -38.3250 -291.1861

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