GENERAL INFO

Title: TSbA13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67163
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C15H22BrO2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -748.255034755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1238 1.1587 -0.5369 7.2374

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9337 -85.2531 -106.3586 -0.9404 9.5039 3.8432

JOB |

Energies

Energy Value Units
SCF Done: -748.255032338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1668 1.2320 -0.4883 7.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8779 -85.4326 -106.2862 -0.9989 9.4389 3.8635

JOB |

Energies

Energy Value Units
SCF Done: -748.255032338 Eh
Zero-point correction 0.337068 Eh
Thermal correction to Energy 0.357955 Eh
Thermal correction to Enthalpy 0.358899 Eh
Thermal correction to Gibbs Free Energy 0.286027 Eh
Sum of electronic and zero-point Energies -747.917965 Eh
Sum of electronic and thermal Energies -747.897077 Eh
Sum of electronic and thermal Enthalpies -747.896133 Eh
Sum of electronic and thermal Free Energies -747.969006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1668 1.2320 -0.4883 7.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8779 -85.4327 -106.2862 -0.9989 9.4389 3.8635

Report data Creative Commons License
This HTML file Creative Commons License