GENERAL INFO

Title: accl-ms
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320738
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C12H18ClO2Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -1189.28810719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5564 7.3768 0.2724 9.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9618 -122.2556 -110.5184 5.6242 0.5725 -0.7821

JOB |

Energies

Energy Value Units
SCF Done: -1189.28810719 Eh
Zero-point correction 0.279116 Eh
Thermal correction to Energy 0.299431 Eh
Thermal correction to Enthalpy 0.300376 Eh
Thermal correction to Gibbs Free Energy 0.229928 Eh
Sum of electronic and zero-point Energies -1189.008991 Eh
Sum of electronic and thermal Energies -1188.988676 Eh
Sum of electronic and thermal Enthalpies -1188.987732 Eh
Sum of electronic and thermal Free Energies -1189.058179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5564 7.3768 0.2724 9.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9618 -122.2556 -110.5184 5.6242 0.5725 -0.7821

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