GENERAL INFO

Title: /1L I4_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93461
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C7H14O2PRh
Calculation type: Geometry optimization Minimum
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: -877.688550621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9356 -0.5523 0.0044 5.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6933 -96.2277 -88.7800 0.9377 -0.6869 0.7608

JOB |

Energies

Energy Value Units
SCF Done: -877.688550621 Eh
Zero-point correction 0.197732 Eh
Thermal correction to Energy 0.214189 Eh
Thermal correction to Enthalpy 0.215133 Eh
Thermal correction to Gibbs Free Energy 0.152965 Eh
Sum of electronic and zero-point Energies -877.490819 Eh
Sum of electronic and thermal Energies -877.474362 Eh
Sum of electronic and thermal Enthalpies -877.473418 Eh
Sum of electronic and thermal Free Energies -877.535586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9356 -0.5523 0.0044 5.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6933 -96.2277 -88.7800 0.9377 -0.6869 0.7608

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