GENERAL INFO

Title: 12-D
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1239
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C51H64N2O32Zr6
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: -4780.67473497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3914 -18.0225 -13.3931 23.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.6514 -1208.9007 -1299.3246 -6.6475 110.0925 -714.4114

JOB |

Energies

Energy Value Units
SCF Done: -4780.67473497 Eh
Zero-point correction 1.145974 Eh
Thermal correction to Energy 1.247480 Eh
Thermal correction to Enthalpy 1.248424 Eh
Thermal correction to Gibbs Free Energy 1.008161 Eh
Sum of electronic and zero-point Energies -4779.528761 Eh
Sum of electronic and thermal Energies -4779.427255 Eh
Sum of electronic and thermal Enthalpies -4779.426311 Eh
Sum of electronic and thermal Free Energies -4779.666574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3914 -18.0225 -13.3931 23.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.6515 -1208.9014 -1299.3247 -6.6475 110.0926 -714.4119

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