GENERAL INFO

Title: /1L I9t_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93466
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C8H16O3PRh
Calculation type: Geometry optimization Minimum
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: -992.235662106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0608 -3.8533 -1.1822 4.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9171 -102.6316 -113.1198 -7.6858 -3.2889 0.1656

JOB |

Energies

Energy Value Units
SCF Done: -992.235662106 Eh
Zero-point correction 0.224970 Eh
Thermal correction to Energy 0.245110 Eh
Thermal correction to Enthalpy 0.246054 Eh
Thermal correction to Gibbs Free Energy 0.173316 Eh
Sum of electronic and zero-point Energies -992.010692 Eh
Sum of electronic and thermal Energies -991.990552 Eh
Sum of electronic and thermal Enthalpies -991.989608 Eh
Sum of electronic and thermal Free Energies -992.062346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0608 -3.8533 -1.1822 4.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9171 -102.6316 -113.1198 -7.6858 -3.2889 0.1656

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