GENERAL INFO

Title: C
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2769
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H54N4O36Zr6
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: -4651.52996404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4557 -13.4398 -3.0927 13.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-570.0259 -1024.3592 -724.0121 -81.9364 -25.4382 -450.5528

JOB |

Energies

Energy Value Units
SCF Done: -4651.52996403 Eh
Zero-point correction 0.980045 Eh
Thermal correction to Energy 1.077004 Eh
Thermal correction to Enthalpy 1.077948 Eh
Thermal correction to Gibbs Free Energy 0.844371 Eh
Sum of electronic and zero-point Energies -4650.549919 Eh
Sum of electronic and thermal Energies -4650.452960 Eh
Sum of electronic and thermal Enthalpies -4650.452016 Eh
Sum of electronic and thermal Free Energies -4650.685593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4557 -13.4398 -3.0926 13.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-570.0258 -1024.3596 -724.0106 -81.9363 -25.4377 -450.5526

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