GENERAL INFO

Title: A
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2766
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: -4651.55140939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1300 -18.1126 -2.3379 19.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.3366 -1156.1175 -686.0529 -36.2089 133.3846 -548.8075

JOB |

Energies

Energy Value Units
SCF Done: -4651.55140939 Eh
Zero-point correction 0.980409 Eh
Thermal correction to Energy 1.077893 Eh
Thermal correction to Enthalpy 1.078838 Eh
Thermal correction to Gibbs Free Energy 0.844684 Eh
Sum of electronic and zero-point Energies -4650.571001 Eh
Sum of electronic and thermal Energies -4650.473516 Eh
Sum of electronic and thermal Enthalpies -4650.472572 Eh
Sum of electronic and thermal Free Energies -4650.706725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1300 -18.1127 -2.3379 19.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.3370 -1156.1181 -686.0537 -36.2100 133.3833 -548.8081

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