GENERAL INFO

Title: 000293570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5BrF6O
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: -1108.64497742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6183 1.4623 -0.3982 3.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0878 -116.1792 -121.0702 -1.4295 0.5386 -0.2543

JOB |

Energies

Energy Value Units
SCF Done: -1108.64497070 Eh
Zero-point correction 0.136414 Eh
Thermal correction to Energy 0.154218 Eh
Thermal correction to Enthalpy 0.155162 Eh
Thermal correction to Gibbs Free Energy 0.086901 Eh
Sum of electronic and zero-point Energies -1108.508557 Eh
Sum of electronic and thermal Energies -1108.490752 Eh
Sum of electronic and thermal Enthalpies -1108.489808 Eh
Sum of electronic and thermal Free Energies -1108.558070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3847 0.3474 -1.9521 3.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7314 -120.5206 -117.1362 -0.7539 -3.6474 1.0322

Report data Creative Commons License
This HTML file Creative Commons License