GENERAL INFO

Title: /1L I1_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93471
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C6H10O3PRh
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: -912.410851406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7482 -0.0503 0.8031 5.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8222 -93.2519 -89.5838 -0.1764 -1.6043 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -912.410851406 Eh
Zero-point correction 0.147520 Eh
Thermal correction to Energy 0.163401 Eh
Thermal correction to Enthalpy 0.164345 Eh
Thermal correction to Gibbs Free Energy 0.102624 Eh
Sum of electronic and zero-point Energies -912.263332 Eh
Sum of electronic and thermal Energies -912.247451 Eh
Sum of electronic and thermal Enthalpies -912.246507 Eh
Sum of electronic and thermal Free Energies -912.308227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7482 -0.0503 0.8031 5.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8222 -93.2519 -89.5838 -0.1764 -1.6043 -0.0032

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