GENERAL INFO

Title: Zr6-TS2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1204
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: -4559.91259897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8592 -22.5460 13.9270 26.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.9502 -776.7279 -398.3365 -76.5980 -2.9695 48.8662

JOB |

Energies

Energy Value Units
SCF Done: -4559.91259897 Eh
Zero-point correction 0.898066 Eh
Thermal correction to Energy 0.992189 Eh
Thermal correction to Enthalpy 0.993133 Eh
Thermal correction to Gibbs Free Energy 0.767873 Eh
Sum of electronic and zero-point Energies -4559.014533 Eh
Sum of electronic and thermal Energies -4558.920410 Eh
Sum of electronic and thermal Enthalpies -4558.919466 Eh
Sum of electronic and thermal Free Energies -4559.144726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8592 -22.5460 13.9270 26.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-479.9503 -776.7284 -398.3366 -76.5980 -2.9696 48.8657

Report data Creative Commons License
This HTML file Creative Commons License