GENERAL INFO

Title: Zr6-TS1-intra
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1210
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: -4483.47335352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5226 -12.7543 8.1744 17.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.5573 -599.0431 -396.3974 48.6571 1.0512 -14.4813

JOB |

Energies

Energy Value Units
SCF Done: -4483.47335351 Eh
Zero-point correction 0.873215 Eh
Thermal correction to Energy 0.965000 Eh
Thermal correction to Enthalpy 0.965944 Eh
Thermal correction to Gibbs Free Energy 0.744965 Eh
Sum of electronic and zero-point Energies -4482.600139 Eh
Sum of electronic and thermal Energies -4482.508353 Eh
Sum of electronic and thermal Enthalpies -4482.507409 Eh
Sum of electronic and thermal Free Energies -4482.728389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5226 -12.7544 8.1744 17.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-482.5571 -599.0432 -396.3974 48.6571 1.0512 -14.4815

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