GENERAL INFO

Title: /1L TS4t_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93463
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: -992.208858813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6975 2.5858 -0.0020 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2457 -106.4798 -104.3906 -10.7142 -1.9206 0.2987

JOB |

Energies

Energy Value Units
SCF Done: -992.208858813 Eh
Zero-point correction 0.222427 Eh
Thermal correction to Energy 0.241165 Eh
Thermal correction to Enthalpy 0.242109 Eh
Thermal correction to Gibbs Free Energy 0.174930 Eh
Sum of electronic and zero-point Energies -991.986432 Eh
Sum of electronic and thermal Energies -991.967694 Eh
Sum of electronic and thermal Enthalpies -991.966750 Eh
Sum of electronic and thermal Free Energies -992.033928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6975 2.5858 -0.0020 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2457 -106.4798 -104.3905 -10.7142 -1.9207 0.2987

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