GENERAL INFO

Title: /C_Se PhSePr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337194
Program: Gaussian 16 ES64L-G16RevB.01
Author: Jesus, Jover
Formula: C9H12Se
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: -2751.90948558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1227 1.6038 -0.5501 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6785 -45.1506 -73.9192 13.4628 -10.5352 0.2363

JOB |

Energies

Energy Value Units
SCF Done: -2751.90948558 Eh
Zero-point correction 0.184760 Eh
Thermal correction to Energy 0.195543 Eh
Thermal correction to Enthalpy 0.196487 Eh
Thermal correction to Gibbs Free Energy 0.146189 Eh
Sum of electronic and zero-point Energies -2751.724725 Eh
Sum of electronic and thermal Energies -2751.713943 Eh
Sum of electronic and thermal Enthalpies -2751.712999 Eh
Sum of electronic and thermal Free Energies -2751.763296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1227 1.6038 -0.5501 1.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6785 -45.1504 -73.9194 13.4629 -10.5353 0.2363

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