GENERAL INFO

Title: 000154288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Br 2 O 6
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: -789.235256563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0532 -2.8194 0.1272 2.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0686 -116.9353 -120.2653 0.7090 16.6908 -0.1378

JOB |

Energies

Energy Value Units
SCF Done: -789.235311356 Eh
Zero-point correction 0.201369 Eh
Thermal correction to Energy 0.220392 Eh
Thermal correction to Enthalpy 0.221336 Eh
Thermal correction to Gibbs Free Energy 0.146861 Eh
Sum of electronic and zero-point Energies -789.033942 Eh
Sum of electronic and thermal Energies -789.014919 Eh
Sum of electronic and thermal Enthalpies -789.013975 Eh
Sum of electronic and thermal Free Energies -789.088450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0365 -2.8218 -0.0462 2.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6606 -120.7898 -109.6827 -0.1749 22.0579 -0.1731

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