GENERAL INFO

Title: G
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2776
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: -4651.53745364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8915 3.5400 -12.7405 14.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-625.1592 -485.2273 -1196.1729 -94.7050 -249.9932 -152.2628

JOB |

Energies

Energy Value Units
SCF Done: -4651.53745364 Eh
Zero-point correction 0.974552 Eh
Thermal correction to Energy 1.073263 Eh
Thermal correction to Enthalpy 1.074207 Eh
Thermal correction to Gibbs Free Energy 0.834492 Eh
Sum of electronic and zero-point Energies -4650.562902 Eh
Sum of electronic and thermal Energies -4650.464191 Eh
Sum of electronic and thermal Enthalpies -4650.463247 Eh
Sum of electronic and thermal Free Energies -4650.702962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8915 3.5399 -12.7405 14.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-625.1593 -485.2289 -1196.1726 -94.7053 -249.9931 -152.2642

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