GENERAL INFO

Title: /1L TS4c_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93462
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C8H16O3PRh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - 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: -992.205135296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 3.7215 3.7872 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7770 -98.5477 -109.2893 -9.3058 4.2439 2.2626

JOB |

Energies

Energy Value Units
SCF Done: -992.205135296 Eh
Zero-point correction 0.222798 Eh
Thermal correction to Energy 0.241461 Eh
Thermal correction to Enthalpy 0.242405 Eh
Thermal correction to Gibbs Free Energy 0.175293 Eh
Sum of electronic and zero-point Energies -991.982338 Eh
Sum of electronic and thermal Energies -991.963675 Eh
Sum of electronic and thermal Enthalpies -991.962730 Eh
Sum of electronic and thermal Free Energies -992.029842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 3.7215 3.7872 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7770 -98.5477 -109.2893 -9.3058 4.2439 2.2626

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