GENERAL INFO

Title: 000275872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br2Cl
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1024.86105769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0385 0.3895 0.0346 1.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5597 -125.5188 -120.8152 -3.3082 4.0786 -0.1346

JOB |

Energies

Energy Value Units
SCF Done: -1024.86110366 Eh
Zero-point correction 0.181393 Eh
Thermal correction to Energy 0.197029 Eh
Thermal correction to Enthalpy 0.197973 Eh
Thermal correction to Gibbs Free Energy 0.134321 Eh
Sum of electronic and zero-point Energies -1024.679711 Eh
Sum of electronic and thermal Energies -1024.664075 Eh
Sum of electronic and thermal Enthalpies -1024.663130 Eh
Sum of electronic and thermal Free Energies -1024.726782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0317 0.3807 0.1464 1.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5012 -125.2499 -121.7769 -3.9165 5.4837 0.2125

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