GENERAL INFO

Title: 000178337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104662
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: -3380.72272036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1029 0.3780 0.0001 1.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4214 -171.6809 -169.3287 4.8191 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3380.72267493 Eh
Zero-point correction 0.095667 Eh
Thermal correction to Energy 0.115404 Eh
Thermal correction to Enthalpy 0.116348 Eh
Thermal correction to Gibbs Free Energy 0.044160 Eh
Sum of electronic and zero-point Energies -3380.627007 Eh
Sum of electronic and thermal Energies -3380.607271 Eh
Sum of electronic and thermal Enthalpies -3380.606327 Eh
Sum of electronic and thermal Free Energies -3380.678515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1165 0.3368 -0.0001 1.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3870 -171.8288 -169.3296 -5.1363 0.0005 0.0001

Report data Creative Commons License
This HTML file Creative Commons License