GENERAL INFO

Title: 000081895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Br 3 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: -422.672125919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8809 -1.3837 0.4364 4.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2368 -95.5937 -98.8893 -1.4426 0.2404 -0.7945

JOB |

Energies

Energy Value Units
SCF Done: -422.672166712 Eh
Zero-point correction 0.104991 Eh
Thermal correction to Energy 0.117223 Eh
Thermal correction to Enthalpy 0.118167 Eh
Thermal correction to Gibbs Free Energy 0.062705 Eh
Sum of electronic and zero-point Energies -422.567175 Eh
Sum of electronic and thermal Energies -422.554944 Eh
Sum of electronic and thermal Enthalpies -422.554000 Eh
Sum of electronic and thermal Free Energies -422.609461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7972 -1.6578 0.0547 4.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0135 -96.6695 -99.0731 -0.2403 -0.0533 0.1772

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