GENERAL INFO

Title: 000222849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Br3O2
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: -502.628597664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4525 -0.7034 0.1536 3.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0159 -112.5941 -104.5893 1.6586 0.4264 0.6236

JOB |

Energies

Energy Value Units
SCF Done: -502.628601241 Eh
Zero-point correction 0.197189 Eh
Thermal correction to Energy 0.213485 Eh
Thermal correction to Enthalpy 0.214430 Eh
Thermal correction to Gibbs Free Energy 0.148651 Eh
Sum of electronic and zero-point Energies -502.431413 Eh
Sum of electronic and thermal Energies -502.415116 Eh
Sum of electronic and thermal Enthalpies -502.414172 Eh
Sum of electronic and thermal Free Energies -502.479950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4389 0.7792 0.0615 3.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4867 -112.5402 -104.9098 -2.2956 -0.7456 -1.7322

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