GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446333
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C8H14CsNO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -463.616348056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7392 2.8358 12.8337 13.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6829 -85.9598 -131.5466 4.8729 22.6420 -11.8955

JOB |

Energies

Energy Value Units
SCF Done: -463.616348056 Eh
Zero-point correction 0.206784 Eh
Thermal correction to Energy 0.220983 Eh
Thermal correction to Enthalpy 0.221927 Eh
Thermal correction to Gibbs Free Energy 0.161547 Eh
Sum of electronic and zero-point Energies -463.409564 Eh
Sum of electronic and thermal Energies -463.395365 Eh
Sum of electronic and thermal Enthalpies -463.394421 Eh
Sum of electronic and thermal Free Energies -463.454801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7392 2.8358 12.8337 13.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6829 -85.9598 -131.5466 4.8729 22.6420 -11.8955

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