GENERAL INFO

Title: 000291678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO3
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: -586.687722794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8804 2.5426 0.1687 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7088 -71.2872 -86.6670 3.9289 -0.2603 1.8721

JOB |

Energies

Energy Value Units
SCF Done: -586.687755198 Eh
Zero-point correction 0.160710 Eh
Thermal correction to Energy 0.174020 Eh
Thermal correction to Enthalpy 0.174964 Eh
Thermal correction to Gibbs Free Energy 0.119260 Eh
Sum of electronic and zero-point Energies -586.527045 Eh
Sum of electronic and thermal Energies -586.513735 Eh
Sum of electronic and thermal Enthalpies -586.512791 Eh
Sum of electronic and thermal Free Energies -586.568496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5878 0.7087 0.0134 4.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7385 -70.7353 -86.8589 -5.9670 0.0329 0.0223

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