GENERAL INFO

Title: 000136669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Br 2 O 4
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: -638.949513258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 4.5161 -0.0012 4.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1914 -99.9213 -112.5868 -0.0131 -0.5287 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -638.949544296 Eh
Zero-point correction 0.192940 Eh
Thermal correction to Energy 0.210494 Eh
Thermal correction to Enthalpy 0.211438 Eh
Thermal correction to Gibbs Free Energy 0.142033 Eh
Sum of electronic and zero-point Energies -638.756604 Eh
Sum of electronic and thermal Energies -638.739050 Eh
Sum of electronic and thermal Enthalpies -638.738106 Eh
Sum of electronic and thermal Free Energies -638.807511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0034 4.5158 4.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5974 -112.1787 -96.2208 3.9688 -0.0136 -0.0199

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