GENERAL INFO

Title: 000020621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 2 Cl 1 O 1
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: -791.983456401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0136 -1.3961 0.0000 1.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7172 -79.4866 -85.6629 4.0703 -0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -791.983437870 Eh
Zero-point correction 0.072407 Eh
Thermal correction to Energy 0.082270 Eh
Thermal correction to Enthalpy 0.083214 Eh
Thermal correction to Gibbs Free Energy 0.034535 Eh
Sum of electronic and zero-point Energies -791.911031 Eh
Sum of electronic and thermal Energies -791.901168 Eh
Sum of electronic and thermal Enthalpies -791.900224 Eh
Sum of electronic and thermal Free Energies -791.948903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4188 1.3320 0.0000 1.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9492 -76.1196 -85.6628 2.3729 -0.0001 0.0005

Report data Creative Commons License
This HTML file Creative Commons License