GENERAL INFO

Title: /1L I9c_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93464
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: -992.236920178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8846 -3.8382 -1.4254 4.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3462 -100.4021 -108.3582 11.4299 -4.8054 5.0763

JOB |

Energies

Energy Value Units
SCF Done: -992.236920178 Eh
Zero-point correction 0.224595 Eh
Thermal correction to Energy 0.244282 Eh
Thermal correction to Enthalpy 0.245226 Eh
Thermal correction to Gibbs Free Energy 0.173295 Eh
Sum of electronic and zero-point Energies -992.012325 Eh
Sum of electronic and thermal Energies -991.992639 Eh
Sum of electronic and thermal Enthalpies -991.991694 Eh
Sum of electronic and thermal Free Energies -992.063625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8846 -3.8382 -1.4254 4.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3462 -100.4021 -108.3582 11.4299 -4.8054 5.0763

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