GENERAL INFO

Title: 000296424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189757
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: -586.668221269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4310 2.4248 -0.0005 5.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6510 -76.2418 -86.9004 -8.2154 -0.0003 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -586.668212130 Eh
Zero-point correction 0.160944 Eh
Thermal correction to Energy 0.174159 Eh
Thermal correction to Enthalpy 0.175103 Eh
Thermal correction to Gibbs Free Energy 0.119524 Eh
Sum of electronic and zero-point Energies -586.507269 Eh
Sum of electronic and thermal Energies -586.494053 Eh
Sum of electronic and thermal Enthalpies -586.493109 Eh
Sum of electronic and thermal Free Energies -586.548688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9285 0.4788 0.0005 5.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3156 -72.7297 -86.9006 -1.7776 0.0006 -0.0006

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