GENERAL INFO

Title: 000040071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -560.474776884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 -0.8820 0.6488 1.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8504 -99.3204 -91.2031 4.6173 -7.4697 3.3001

JOB |

Energies

Energy Value Units
SCF Done: -560.474778019 Eh
Zero-point correction 0.138222 Eh
Thermal correction to Energy 0.152061 Eh
Thermal correction to Enthalpy 0.153005 Eh
Thermal correction to Gibbs Free Energy 0.093012 Eh
Sum of electronic and zero-point Energies -560.336556 Eh
Sum of electronic and thermal Energies -560.322717 Eh
Sum of electronic and thermal Enthalpies -560.321773 Eh
Sum of electronic and thermal Free Energies -560.381766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5767 0.9461 -0.4948 1.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3684 -98.5893 -85.6490 -2.3906 9.4070 3.0112

Report data Creative Commons License
This HTML file Creative Commons License