GENERAL INFO

Title: /1L I3_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93459
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: -877.673542524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8071 -1.1974 0.2645 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7882 -93.9781 -91.7954 -2.0365 -0.0531 0.8097

JOB |

Energies

Energy Value Units
SCF Done: -877.673542524 Eh
Zero-point correction 0.194694 Eh
Thermal correction to Energy 0.210835 Eh
Thermal correction to Enthalpy 0.211779 Eh
Thermal correction to Gibbs Free Energy 0.150597 Eh
Sum of electronic and zero-point Energies -877.478848 Eh
Sum of electronic and thermal Energies -877.462707 Eh
Sum of electronic and thermal Enthalpies -877.461763 Eh
Sum of electronic and thermal Free Energies -877.522946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8071 -1.1974 0.2645 4.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7882 -93.9781 -91.7954 -2.0365 -0.0531 0.8097

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