GENERAL INFO

Title: ts-ch3coo-ch3-rhcomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67087
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C16H28BF2N4O4Rh
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1482.20223203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5118 -1.7246 -1.2521 14.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0410 -125.1774 -231.2434 32.6503 26.4418 -15.7538

JOB |

Energies

Energy Value Units
SCF Done: -1482.20223203 Eh
Zero-point correction 0.449403 Eh
Thermal correction to Energy 0.481217 Eh
Thermal correction to Enthalpy 0.482161 Eh
Thermal correction to Gibbs Free Energy 0.384929 Eh
Sum of electronic and zero-point Energies -1481.752830 Eh
Sum of electronic and thermal Energies -1481.721015 Eh
Sum of electronic and thermal Enthalpies -1481.720071 Eh
Sum of electronic and thermal Free Energies -1481.817303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5118 -1.7246 -1.2521 14.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0410 -125.1774 -231.2434 32.6503 26.4418 -15.7538

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