GENERAL INFO

Title: /common PMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93456
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: C3H9P
Calculation type: Geometry optimization Minimum
Method(s): WB97XD - 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: -461.120246160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0006 1.5928 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1720 -33.1719 -38.2748 -0.0002 0.0009 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -461.120246160 Eh
Zero-point correction 0.113237 Eh
Thermal correction to Energy 0.119795 Eh
Thermal correction to Enthalpy 0.120739 Eh
Thermal correction to Gibbs Free Energy 0.084128 Eh
Sum of electronic and zero-point Energies -461.007009 Eh
Sum of electronic and thermal Energies -461.000451 Eh
Sum of electronic and thermal Enthalpies -460.999507 Eh
Sum of electronic and thermal Free Energies -461.036119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.0006 1.5928 1.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1720 -33.1719 -38.2748 -0.0002 0.0009 0.0003

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