GENERAL INFO

Title: 000233965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138350
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: -586.657885785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6709 2.1682 -0.9691 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7952 -85.5309 -87.2174 -4.0652 4.7493 1.0033

JOB |

Energies

Energy Value Units
SCF Done: -586.657952982 Eh
Zero-point correction 0.163491 Eh
Thermal correction to Energy 0.175263 Eh
Thermal correction to Enthalpy 0.176207 Eh
Thermal correction to Gibbs Free Energy 0.124299 Eh
Sum of electronic and zero-point Energies -586.494462 Eh
Sum of electronic and thermal Energies -586.482690 Eh
Sum of electronic and thermal Enthalpies -586.481746 Eh
Sum of electronic and thermal Free Energies -586.533654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0869 1.7660 0.9795 2.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2796 -86.4894 -87.2399 6.6652 5.2602 -1.7560

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