GENERAL INFO

Title: /C_Se KSePr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337195
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H15O2KSe
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
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3427.96742427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 -4.4610 11.7918 12.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3252 -140.8921 56.5832 -31.2041 110.0502 32.4266

JOB |

Energies

Energy Value Units
SCF Done: -3427.96742427 Eh
Zero-point correction 0.217530 Eh
Thermal correction to Energy 0.232400 Eh
Thermal correction to Enthalpy 0.233344 Eh
Thermal correction to Gibbs Free Energy 0.171244 Eh
Sum of electronic and zero-point Energies -3427.749894 Eh
Sum of electronic and thermal Energies -3427.735024 Eh
Sum of electronic and thermal Enthalpies -3427.734080 Eh
Sum of electronic and thermal Free Energies -3427.796181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 -4.4610 11.7918 12.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3253 -140.8921 56.5832 -31.2041 110.0501 32.4266

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