GENERAL INFO

Title: 000287030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H2Br2Cl6
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: -3054.12663895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4556 -0.1002 0.8412 0.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6270 -146.6342 -147.0064 2.1666 -0.8780 -2.0793

JOB |

Energies

Energy Value Units
SCF Done: -3054.12664119 Eh
Zero-point correction 0.071540 Eh
Thermal correction to Energy 0.087891 Eh
Thermal correction to Enthalpy 0.088835 Eh
Thermal correction to Gibbs Free Energy 0.024976 Eh
Sum of electronic and zero-point Energies -3054.055101 Eh
Sum of electronic and thermal Energies -3054.038750 Eh
Sum of electronic and thermal Enthalpies -3054.037806 Eh
Sum of electronic and thermal Free Energies -3054.101665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3795 0.3321 -0.8196 0.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5753 -148.8575 -145.0120 -1.4380 -1.8197 1.6429

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