GENERAL INFO

Title: /1L TS1_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93469
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C7H14O2PRh
Calculation type: Geometry optimization TS
Method(s): WB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -877.648580414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8086 -2.0026 -0.9951 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5448 -91.1420 -91.5123 -4.3009 -2.0815 3.5556

JOB |

Energies

Energy Value Units
SCF Done: -877.648580414 Eh
Zero-point correction 0.192889 Eh
Thermal correction to Energy 0.209041 Eh
Thermal correction to Enthalpy 0.209985 Eh
Thermal correction to Gibbs Free Energy 0.147830 Eh
Sum of electronic and zero-point Energies -877.455691 Eh
Sum of electronic and thermal Energies -877.439539 Eh
Sum of electronic and thermal Enthalpies -877.438595 Eh
Sum of electronic and thermal Free Energies -877.500750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8086 -2.0026 -0.9951 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5448 -91.1420 -91.5123 -4.3009 -2.0815 3.5556

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