GENERAL INFO

Title: /1L I5_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93467
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: -991.028717104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5902 -0.0521 -0.1977 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0714 -103.7367 -106.0803 0.2961 0.5091 1.6478

JOB |

Energies

Energy Value Units
SCF Done: -991.028717104 Eh
Zero-point correction 0.206160 Eh
Thermal correction to Energy 0.225001 Eh
Thermal correction to Enthalpy 0.225945 Eh
Thermal correction to Gibbs Free Energy 0.158522 Eh
Sum of electronic and zero-point Energies -990.822557 Eh
Sum of electronic and thermal Energies -990.803716 Eh
Sum of electronic and thermal Enthalpies -990.802772 Eh
Sum of electronic and thermal Free Energies -990.870195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5902 -0.0521 -0.1977 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0714 -103.7367 -106.0803 0.2961 0.5091 1.6478

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