GENERAL INFO

Title: TS_B_-C
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1243
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C44H55NO32Zr6
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 SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -4453.68083193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8889 -10.4771 -10.1258 14.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.1857 -908.4489 -1077.9883 -85.7989 -73.3306 -464.9379

JOB |

Energies

Energy Value Units
SCF Done: -4453.68083193 Eh
Zero-point correction 0.995308 Eh
Thermal correction to Energy 1.089026 Eh
Thermal correction to Enthalpy 1.089970 Eh
Thermal correction to Gibbs Free Energy 0.863967 Eh
Sum of electronic and zero-point Energies -4452.685523 Eh
Sum of electronic and thermal Energies -4452.591806 Eh
Sum of electronic and thermal Enthalpies -4452.590862 Eh
Sum of electronic and thermal Free Energies -4452.816865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8889 -10.4771 -10.1258 14.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.1856 -908.4491 -1077.9882 -85.7989 -73.3304 -464.9380

Report data Creative Commons License
This HTML file Creative Commons License