GENERAL INFO

Title: 12-C_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1241
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C44H55NO32Zr6
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: -4453.68378218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1493 -13.5305 -12.9975 18.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-553.5886 -1015.6855 -1229.2545 -120.7398 -118.7513 -592.6520

JOB |

Energies

Energy Value Units
SCF Done: -4453.68378218 Eh
Zero-point correction 0.997364 Eh
Thermal correction to Energy 1.091136 Eh
Thermal correction to Enthalpy 1.092080 Eh
Thermal correction to Gibbs Free Energy 0.866000 Eh
Sum of electronic and zero-point Energies -4452.686418 Eh
Sum of electronic and thermal Energies -4452.592647 Eh
Sum of electronic and thermal Enthalpies -4452.591702 Eh
Sum of electronic and thermal Free Energies -4452.817782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1493 -13.5305 -12.9975 18.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-553.5886 -1015.6857 -1229.2545 -120.7399 -118.7514 -592.6522

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