GENERAL INFO

Title: H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2778
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H52N4O35Zr6
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: -4575.10056020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7391 2.4480 -14.6085 14.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-553.4809 -488.3083 -1287.9399 -22.9781 -122.7842 -213.6884

JOB |

Energies

Energy Value Units
SCF Done: -4575.10056021 Eh
Zero-point correction 0.950250 Eh
Thermal correction to Energy 1.046531 Eh
Thermal correction to Enthalpy 1.047475 Eh
Thermal correction to Gibbs Free Energy 0.816231 Eh
Sum of electronic and zero-point Energies -4574.150310 Eh
Sum of electronic and thermal Energies -4574.054029 Eh
Sum of electronic and thermal Enthalpies -4574.053085 Eh
Sum of electronic and thermal Free Energies -4574.284329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7391 2.4480 -14.6085 14.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-553.4810 -488.3080 -1287.9408 -22.9783 -122.7849 -213.6884

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