GENERAL INFO

Title: /1L I2t_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93458
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C5H10O2PRh
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: -799.058923293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5419 -0.5733 -0.2727 6.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1892 -81.7053 -75.0199 0.6677 -0.2068 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -799.058923293 Eh
Zero-point correction 0.138661 Eh
Thermal correction to Energy 0.152203 Eh
Thermal correction to Enthalpy 0.153147 Eh
Thermal correction to Gibbs Free Energy 0.096655 Eh
Sum of electronic and zero-point Energies -798.920262 Eh
Sum of electronic and thermal Energies -798.906720 Eh
Sum of electronic and thermal Enthalpies -798.905776 Eh
Sum of electronic and thermal Free Energies -798.962268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5419 -0.5733 -0.2727 6.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1892 -81.7053 -75.0199 0.6677 -0.2068 -0.0140

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