GENERAL INFO

Title: ts-ch3hcooo-ch3-rhcomplex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66994
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C15H26BF2N4O5Rh
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1518.01553590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9470 -2.4410 3.1320 14.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8779 -128.1309 -257.0984 35.5820 18.8363 -6.0786

JOB |

Energies

Energy Value Units
SCF Done: -1518.01553590 Eh
Zero-point correction 0.425363 Eh
Thermal correction to Energy 0.456414 Eh
Thermal correction to Enthalpy 0.457358 Eh
Thermal correction to Gibbs Free Energy 0.362189 Eh
Sum of electronic and zero-point Energies -1517.590173 Eh
Sum of electronic and thermal Energies -1517.559122 Eh
Sum of electronic and thermal Enthalpies -1517.558177 Eh
Sum of electronic and thermal Free Energies -1517.653347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9470 -2.4410 3.1320 14.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8779 -128.1309 -257.0984 35.5820 18.8363 -6.0786

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