GENERAL INFO

Title: 000230970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Br2Cl3O4
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: -2169.26079752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6654 0.7019 2.4957 5.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2902 -161.3577 -163.0878 3.9564 2.1413 0.0305

JOB |

Energies

Energy Value Units
SCF Done: -2169.26080210 Eh
Zero-point correction 0.187702 Eh
Thermal correction to Energy 0.209128 Eh
Thermal correction to Enthalpy 0.210072 Eh
Thermal correction to Gibbs Free Energy 0.131807 Eh
Sum of electronic and zero-point Energies -2169.073100 Eh
Sum of electronic and thermal Energies -2169.051674 Eh
Sum of electronic and thermal Enthalpies -2169.050730 Eh
Sum of electronic and thermal Free Energies -2169.128995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1527 -2.1370 -2.5809 5.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1750 -156.6285 -162.3761 -8.6044 -3.5127 2.1386

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