GENERAL INFO

Title: 000262599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Br2O
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: -446.760572736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5612 2.4350 0.0001 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9847 -87.5682 -89.2628 -4.0013 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -446.760554750 Eh
Zero-point correction 0.099836 Eh
Thermal correction to Energy 0.110053 Eh
Thermal correction to Enthalpy 0.110997 Eh
Thermal correction to Gibbs Free Energy 0.061602 Eh
Sum of electronic and zero-point Energies -446.660719 Eh
Sum of electronic and thermal Energies -446.650502 Eh
Sum of electronic and thermal Enthalpies -446.649558 Eh
Sum of electronic and thermal Free Energies -446.698953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3344 2.7365 -0.0001 4.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8617 -90.4335 -89.2631 1.3933 0.0002 0.0002

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