GENERAL INFO

Title: Zr6-TS1-inter-prima
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1196
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C26H54NO38PZr6
Calculation type: Geometry optimization TS
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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4559.91852974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6496 5.6799 -5.9773 8.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-506.3847 -414.5527 -504.4065 3.8878 -41.4396 1.0454

JOB |

Energies

Energy Value Units
SCF Done: -4559.91852974 Eh
Zero-point correction 0.896651 Eh
Thermal correction to Energy 0.990134 Eh
Thermal correction to Enthalpy 0.991079 Eh
Thermal correction to Gibbs Free Energy 0.768817 Eh
Sum of electronic and zero-point Energies -4559.021878 Eh
Sum of electronic and thermal Energies -4558.928395 Eh
Sum of electronic and thermal Enthalpies -4558.927451 Eh
Sum of electronic and thermal Free Energies -4559.149712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6496 5.6799 -5.9772 8.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-506.3850 -414.5527 -504.4061 3.8877 -41.4396 1.0455

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