GENERAL INFO

Title: A16
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67429
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H13Br
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: 0 1

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: -516.316954450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6298 -1.2487 0.4032 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3605 -79.4054 -92.3655 -0.6559 -2.3541 -2.9109

JOB |

Energies

Energy Value Units
SCF Done: -516.316954450 Eh
Zero-point correction 0.219008 Eh
Thermal correction to Energy 0.233514 Eh
Thermal correction to Enthalpy 0.234459 Eh
Thermal correction to Gibbs Free Energy 0.174533 Eh
Sum of electronic and zero-point Energies -516.097946 Eh
Sum of electronic and thermal Energies -516.083440 Eh
Sum of electronic and thermal Enthalpies -516.082496 Eh
Sum of electronic and thermal Free Energies -516.142422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6298 -1.2487 0.4032 1.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3605 -79.4053 -92.3655 -0.6559 -2.3541 -2.9109

Report data Creative Commons License
This HTML file Creative Commons License