GENERAL INFO

Title: TSA12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67187
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H14Br
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: -516.727667831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4800 -5.0421 -0.0043 5.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2888 -56.0161 -83.1809 3.5564 -2.0542 0.0349

JOB |

Energies

Energy Value Units
SCF Done: -516.725867443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -6.5456 -0.2590 6.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7471 -51.6988 -82.6658 3.0254 -1.2432 -1.0418

JOB |

Energies

Energy Value Units
SCF Done: -516.725867443 Eh
Zero-point correction 0.229402 Eh
Thermal correction to Energy 0.243274 Eh
Thermal correction to Enthalpy 0.244219 Eh
Thermal correction to Gibbs Free Energy 0.187464 Eh
Sum of electronic and zero-point Energies -516.496465 Eh
Sum of electronic and thermal Energies -516.482593 Eh
Sum of electronic and thermal Enthalpies -516.481649 Eh
Sum of electronic and thermal Free Energies -516.538404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -6.5456 -0.2590 6.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7471 -51.6987 -82.6658 3.0254 -1.2432 -1.0418

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