GENERAL INFO

Title: /radicals SePr_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337216
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C3H7Se
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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

JOB |

Energies

Energy Value Units
SCF Done: -2520.14517504 Eh

Spin

S^2

S**2 before annihilation = 0.7523

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9089 0.5129 -0.0000 1.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9933 -40.6386 -37.4194 0.1966 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2520.14517504 Eh
Zero-point correction 0.092930 Eh
Thermal correction to Energy 0.098544 Eh
Thermal correction to Enthalpy 0.099488 Eh
Thermal correction to Gibbs Free Energy 0.062512 Eh
Sum of electronic and zero-point Energies -2520.052245 Eh
Sum of electronic and thermal Energies -2520.046631 Eh
Sum of electronic and thermal Enthalpies -2520.045687 Eh
Sum of electronic and thermal Free Energies -2520.082663 Eh

Spin

S^2

S**2 before annihilation = 0.7523

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9089 0.5129 -0.0000 1.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9933 -40.6386 -37.4194 0.1966 0.0000 0.0001

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