GENERAL INFO

Title: 000178338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 1 Cl 6 O 2
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: -3380.72271001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0638 -0.9338 0.0001 1.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3081 -171.7271 -169.3294 -3.8326 0.0015 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3380.72278136 Eh
Zero-point correction 0.095666 Eh
Thermal correction to Energy 0.115415 Eh
Thermal correction to Enthalpy 0.116359 Eh
Thermal correction to Gibbs Free Energy 0.044025 Eh
Sum of electronic and zero-point Energies -3380.627115 Eh
Sum of electronic and thermal Energies -3380.607367 Eh
Sum of electronic and thermal Enthalpies -3380.606422 Eh
Sum of electronic and thermal Free Energies -3380.678756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9249 -1.0732 0.0001 1.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7606 -170.9598 -169.3286 -4.3757 0.0014 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License