GENERAL INFO

Title: /generics/BS1 PMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69015
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C3H9P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -461.104031265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5834 -0.0022 -0.0013 1.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3597 -32.8960 -32.8967 0.6603 0.0038 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -461.104031265 Eh
Zero-point correction 0.113374 Eh
Thermal correction to Energy 0.119981 Eh
Thermal correction to Enthalpy 0.120925 Eh
Thermal correction to Gibbs Free Energy 0.084169 Eh
Sum of electronic and zero-point Energies -460.990658 Eh
Sum of electronic and thermal Energies -460.984050 Eh
Sum of electronic and thermal Enthalpies -460.983106 Eh
Sum of electronic and thermal Free Energies -461.019863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5834 -0.0022 -0.0013 1.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3597 -32.8960 -32.8967 0.6603 0.0038 -0.0006

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