GENERAL INFO

Title: Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446233
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H15CsO
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: -371.340997039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6768 1.4511 9.1046 10.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8070 -76.4651 -82.3354 -1.2142 -6.6731 0.8179

JOB |

Energies

Energy Value Units
SCF Done: -371.340997039 Eh
Zero-point correction 0.207352 Eh
Thermal correction to Energy 0.219955 Eh
Thermal correction to Enthalpy 0.220899 Eh
Thermal correction to Gibbs Free Energy 0.165490 Eh
Sum of electronic and zero-point Energies -371.133645 Eh
Sum of electronic and thermal Energies -371.121042 Eh
Sum of electronic and thermal Enthalpies -371.120098 Eh
Sum of electronic and thermal Free Energies -371.175508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6768 1.4511 9.1046 10.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8070 -76.4651 -82.3355 -1.2142 -6.6731 0.8179

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