GENERAL INFO

Title: F
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2775
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: -4651.55958334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2309 -9.7549 -5.7182 11.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-564.4189 -899.3163 -872.8883 -119.8290 -78.4565 -390.4177

JOB |

Energies

Energy Value Units
SCF Done: -4651.55958334 Eh
Zero-point correction 0.977631 Eh
Thermal correction to Energy 1.075256 Eh
Thermal correction to Enthalpy 1.076200 Eh
Thermal correction to Gibbs Free Energy 0.842892 Eh
Sum of electronic and zero-point Energies -4650.581952 Eh
Sum of electronic and thermal Energies -4650.484328 Eh
Sum of electronic and thermal Enthalpies -4650.483383 Eh
Sum of electronic and thermal Free Energies -4650.716691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2309 -9.7549 -5.7182 11.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-564.4190 -899.3171 -872.8879 -119.8292 -78.4564 -390.4180

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