GENERAL INFO

Title: /1L I2c_1L
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93472
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: -799.063875866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0056 0.5561 0.0004 6.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3741 -81.6671 -74.7407 -2.0390 0.0004 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -799.063875866 Eh
Zero-point correction 0.139143 Eh
Thermal correction to Energy 0.152610 Eh
Thermal correction to Enthalpy 0.153554 Eh
Thermal correction to Gibbs Free Energy 0.096964 Eh
Sum of electronic and zero-point Energies -798.924732 Eh
Sum of electronic and thermal Energies -798.911266 Eh
Sum of electronic and thermal Enthalpies -798.910322 Eh
Sum of electronic and thermal Free Energies -798.966912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0056 0.5561 0.0004 6.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3742 -81.6671 -74.7407 -2.0390 0.0004 -0.0006

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