GENERAL INFO

Title: 000092626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 2 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: -411.114979968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5272 1.5455 0.2040 2.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7556 -82.8176 -86.7205 5.5005 -1.2524 -0.5216

JOB |

Energies

Energy Value Units
SCF Done: -411.114975615 Eh
Zero-point correction 0.137425 Eh
Thermal correction to Energy 0.149080 Eh
Thermal correction to Enthalpy 0.150025 Eh
Thermal correction to Gibbs Free Energy 0.097263 Eh
Sum of electronic and zero-point Energies -410.977550 Eh
Sum of electronic and thermal Energies -410.965895 Eh
Sum of electronic and thermal Enthalpies -410.964951 Eh
Sum of electronic and thermal Free Energies -411.017713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5082 2.5513 -0.1838 2.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7331 -74.4996 -86.7171 4.6332 -0.4490 -1.4398

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