GENERAL INFO

Title: Zr6-TS1-intra-prima
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1192
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C26H52NO37PZr6
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: -4483.45948438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1855 8.0134 -8.8307 12.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.4761 -396.0819 -524.3267 3.2365 -20.0352 -6.3491

JOB |

Energies

Energy Value Units
SCF Done: -4483.45948438 Eh
Zero-point correction 0.872147 Eh
Thermal correction to Energy 0.964359 Eh
Thermal correction to Enthalpy 0.965303 Eh
Thermal correction to Gibbs Free Energy 0.743110 Eh
Sum of electronic and zero-point Energies -4482.587338 Eh
Sum of electronic and thermal Energies -4482.495126 Eh
Sum of electronic and thermal Enthalpies -4482.494181 Eh
Sum of electronic and thermal Free Energies -4482.716374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1855 8.0134 -8.8307 12.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.4761 -396.0820 -524.3269 3.2365 -20.0351 -6.3492

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