GENERAL INFO

Title: 000233966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138349
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: -586.657921998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9082 0.5863 -1.1609 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4279 -79.5285 -87.3857 -9.7919 3.9753 0.5146

JOB |

Energies

Energy Value Units
SCF Done: -586.657934527 Eh
Zero-point correction 0.163512 Eh
Thermal correction to Energy 0.175283 Eh
Thermal correction to Enthalpy 0.176227 Eh
Thermal correction to Gibbs Free Energy 0.124348 Eh
Sum of electronic and zero-point Energies -586.494423 Eh
Sum of electronic and thermal Energies -586.482652 Eh
Sum of electronic and thermal Enthalpies -586.481708 Eh
Sum of electronic and thermal Free Energies -586.533587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9219 0.6308 1.1141 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9558 -79.2274 -87.5055 10.0749 5.1886 -0.7376

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