GENERAL INFO

Title: 000247897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2O3
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: -599.455963298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3152 -0.4911 1.5302 2.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2054 -97.4030 -100.6423 1.2873 -4.3867 0.4605

JOB |

Energies

Energy Value Units
SCF Done: -599.455941617 Eh
Zero-point correction 0.150406 Eh
Thermal correction to Energy 0.164888 Eh
Thermal correction to Enthalpy 0.165832 Eh
Thermal correction to Gibbs Free Energy 0.105528 Eh
Sum of electronic and zero-point Energies -599.305536 Eh
Sum of electronic and thermal Energies -599.291054 Eh
Sum of electronic and thermal Enthalpies -599.290110 Eh
Sum of electronic and thermal Free Energies -599.350414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1913 -0.7032 1.6276 2.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9484 -96.4841 -101.6936 2.5129 -4.7957 -2.4835

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