GENERAL INFO

Title: B
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2768
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C33H46N2O33Zr6
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: -4159.01263100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 -13.7986 -8.5725 16.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.6935 -979.6593 -952.1517 -79.5526 -50.7125 -530.0117

JOB |

Energies

Energy Value Units
SCF Done: -4159.01263100 Eh
Zero-point correction 0.841304 Eh
Thermal correction to Energy 0.927539 Eh
Thermal correction to Enthalpy 0.928483 Eh
Thermal correction to Gibbs Free Energy 0.718380 Eh
Sum of electronic and zero-point Energies -4158.171327 Eh
Sum of electronic and thermal Energies -4158.085092 Eh
Sum of electronic and thermal Enthalpies -4158.084148 Eh
Sum of electronic and thermal Free Energies -4158.294251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4796 -13.7986 -8.5725 16.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-493.6933 -979.6596 -952.1512 -79.5520 -50.7116 -530.0117

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