GENERAL INFO

Title: /1L I8_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93457
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C8H16O3PRh
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: -992.224952677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8415 2.1131 0.2537 4.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0418 -103.0450 -103.6890 -9.4887 -2.6143 -2.4176

JOB |

Energies

Energy Value Units
SCF Done: -992.224952677 Eh
Zero-point correction 0.223394 Eh
Thermal correction to Energy 0.242553 Eh
Thermal correction to Enthalpy 0.243497 Eh
Thermal correction to Gibbs Free Energy 0.174753 Eh
Sum of electronic and zero-point Energies -992.001559 Eh
Sum of electronic and thermal Energies -991.982400 Eh
Sum of electronic and thermal Enthalpies -991.981456 Eh
Sum of electronic and thermal Free Energies -992.050200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8415 2.1131 0.2537 4.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0418 -103.0450 -103.6889 -9.4887 -2.6143 -2.4176

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