GENERAL INFO

Title: /1L I6_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93465
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C8H14O3PRh
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: -991.043106239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3453 -4.3909 -2.4130 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4470 -97.8314 -102.0184 7.7374 -6.6868 2.4974

JOB |

Energies

Energy Value Units
SCF Done: -991.043106239 Eh
Zero-point correction 0.207427 Eh
Thermal correction to Energy 0.226028 Eh
Thermal correction to Enthalpy 0.226972 Eh
Thermal correction to Gibbs Free Energy 0.159501 Eh
Sum of electronic and zero-point Energies -990.835680 Eh
Sum of electronic and thermal Energies -990.817079 Eh
Sum of electronic and thermal Enthalpies -990.816134 Eh
Sum of electronic and thermal Free Energies -990.883605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3453 -4.3910 -2.4130 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4470 -97.8314 -102.0184 7.7374 -6.6868 2.4973

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