GENERAL INFO

Title: 000138512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72051
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: -411.101352074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7076 -4.0188 -0.0001 4.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0644 -75.1654 -86.3994 5.4219 -0.0025 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -411.101307428 Eh
Zero-point correction 0.137269 Eh
Thermal correction to Energy 0.149044 Eh
Thermal correction to Enthalpy 0.149988 Eh
Thermal correction to Gibbs Free Energy 0.097553 Eh
Sum of electronic and zero-point Energies -410.964038 Eh
Sum of electronic and thermal Energies -410.952264 Eh
Sum of electronic and thermal Enthalpies -410.951319 Eh
Sum of electronic and thermal Free Energies -411.003755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 4.0804 0.0001 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5151 -68.0577 -86.3991 -4.7537 0.0027 0.0003

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