GENERAL INFO

Title: TSbC13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67159
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H22ClO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1195.27248065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9511 0.9667 -0.5297 7.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2754 -83.6776 -103.8861 -0.3883 9.8981 3.2655

JOB |

Energies

Energy Value Units
SCF Done: -1195.27656040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0908 1.3022 -0.5056 7.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0391 -84.3953 -103.4718 -0.5396 9.5238 3.8411

JOB |

Energies

Energy Value Units
SCF Done: -1195.27656040 Eh
Zero-point correction 0.337906 Eh
Thermal correction to Energy 0.358556 Eh
Thermal correction to Enthalpy 0.359500 Eh
Thermal correction to Gibbs Free Energy 0.287825 Eh
Sum of electronic and zero-point Energies -1194.938654 Eh
Sum of electronic and thermal Energies -1194.918005 Eh
Sum of electronic and thermal Enthalpies -1194.917061 Eh
Sum of electronic and thermal Free Energies -1194.988735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0908 1.3022 -0.5056 7.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0391 -84.3953 -103.4717 -0.5396 9.5238 3.8411

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