GENERAL INFO

Title: /C_Se HSePr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337196
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C3H8Se
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: -2520.77623818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 1.8302 -0.2380 1.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9103 -12.0031 -39.3344 20.1810 -2.9691 5.2499

JOB |

Energies

Energy Value Units
SCF Done: -2520.77623818 Eh
Zero-point correction 0.101746 Eh
Thermal correction to Energy 0.108003 Eh
Thermal correction to Enthalpy 0.108947 Eh
Thermal correction to Gibbs Free Energy 0.071215 Eh
Sum of electronic and zero-point Energies -2520.674492 Eh
Sum of electronic and thermal Energies -2520.668236 Eh
Sum of electronic and thermal Enthalpies -2520.667291 Eh
Sum of electronic and thermal Free Energies -2520.705023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 1.8302 -0.2380 1.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9103 -12.0031 -39.3344 20.1810 -2.9691 5.2499

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