GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446272
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H16CsNO
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: -426.708573051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0902 2.3043 8.4150 10.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4328 -83.1498 -77.6011 3.4054 -5.2618 -6.4845

JOB |

Energies

Energy Value Units
SCF Done: -426.708573051 Eh
Zero-point correction 0.225183 Eh
Thermal correction to Energy 0.239024 Eh
Thermal correction to Enthalpy 0.239968 Eh
Thermal correction to Gibbs Free Energy 0.181263 Eh
Sum of electronic and zero-point Energies -426.483391 Eh
Sum of electronic and thermal Energies -426.469549 Eh
Sum of electronic and thermal Enthalpies -426.468605 Eh
Sum of electronic and thermal Free Energies -426.527310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0902 2.3043 8.4150 10.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4328 -83.1498 -77.6011 3.4054 -5.2618 -6.4845

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