GENERAL INFO

Title: /OH_borane/CO_2CH3 Cs_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446573
Program: Gaussian 16 EM64L-G16RevB.01
Author: Jesus, Jover
Formula: C7H15CsO2
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: -446.585935786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5155 2.8913 9.7811 11.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4815 -81.3226 -92.6635 4.2776 -7.0822 -11.1043

JOB |

Energies

Energy Value Units
SCF Done: -446.585935786 Eh
Zero-point correction 0.212379 Eh
Thermal correction to Energy 0.226173 Eh
Thermal correction to Enthalpy 0.227117 Eh
Thermal correction to Gibbs Free Energy 0.168294 Eh
Sum of electronic and zero-point Energies -446.373557 Eh
Sum of electronic and thermal Energies -446.359763 Eh
Sum of electronic and thermal Enthalpies -446.358818 Eh
Sum of electronic and thermal Free Energies -446.417642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5155 2.8913 9.7811 11.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4815 -81.3226 -92.6635 4.2776 -7.0822 -11.1043

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